NILOTINIB HYDROCHLORIDE SESQUIHYDRATE

Details

Stereochemistry	ACHIRAL
Molecular Formula	2C28H22F3N7O.2ClH.3H2O
Molecular Weight	1185.999
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of NILOTINIB HYDROCHLORIDE SESQUIHYDRATE

Structure Search

SMILES

O.O.O.Cl.Cl.CC1=CN(C=N1)C2=CC(=CC(NC(=O)C3=CC=C(C)C(NC4=NC=CC(=N4)C5=CC=CN=C5)=C3)=C2)C(F)(F)F.CC6=CN(C=N6)C7=CC(=CC(NC(=O)C8=CC=C(C)C(NC9=NC=CC(=N9)C%10=CC=CN=C%10)=C8)=C7)C(F)(F)F

InChI

InChIKey=ZTRAUCYEBGENIK-UHFFFAOYSA-N

InChI=1S/2C28H22F3N7O.2ClH.3H2O/c2*1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38;;;;;/h2*3-16H,1-2H3,(H,35,39)(H,33,36,37);2*1H;3*1H2

HIDE SMILES / InChI

Molecular Formula	ClH
Molecular Weight	36.461
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	H2O
Molecular Weight	18.0153
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C28H22F3N7O
Molecular Weight	529.5158
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 19:05:53 UTC 2023` Edited by `admin` on `Sat Dec 16 19:05:53 UTC 2023`
Record UNII	FQV3UFL546
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

NILOTINIB HYDROCHLORIDE SESQUIHYDRATE

Common Name

English

BENZAMIDE, 4-METHYL-N-(3-(4-METHYL-1H-IMIDAZOL-1-YL)-5-(TRIFLUOROMETHYL)PHENYL)-3-((4-(3-PYRIDINYL)-2-PYRIMIDINYL)AMINO)-, HYDROCHLORIDE, HYDRATE (2:2:3)

Systematic Name

English

Code System Code Type Description

PUBCHEM

155929024

Created by admin on Sat Dec 16 19:05:53 UTC 2023 , Edited by admin on Sat Dec 16 19:05:53 UTC 2023

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FDA UNII

FQV3UFL546

Created by admin on Sat Dec 16 19:05:53 UTC 2023 , Edited by admin on Sat Dec 16 19:05:53 UTC 2023

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