N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-1H-imidazole-5-carboxamide

C29H31ClF3N9O — CID 72705320

IUPACN-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-1H-imidazole-5-carboxamide
SMILESCc1nc(Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)[nH]2)n1
InChIInChI=1S/C29H31ClF3N9O/c1-17-5-4-6-22(30)26(17)40-27(43)23-15-34-28(38-23)39-25-14-24(35-18(2)36-25)37-20-8-7-19(21(13-20)29(31,32)33)16-42-11-9-41(3)10-12-42/h4-8,13-15H,9-12,16H2,1-3H3,(H,40,43)(H3,34,35,36,37,38,39)
InChIKeyNEOKFURHKVEJRV-UHFFFAOYSA-N
MW614.08 g/mol
LogP5.98
Rot. Bonds8

About N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-1H-imidazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-1H-imidazole-5-carboxamide (PubChem CID 72705320) has the molecular formula C29H31ClF3N9O and a molecular weight of 614.08 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-1H-imidazole-5-carboxamide
PubChem CID72705320
Molecular FormulaC29H31ClF3N9O
Molecular Weight614.08 g/mol
Exact Mass613.23
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-1H-imidazole-5-carboxamide
SMILESCc1nc(Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)[nH]2)n1
InChIInChI=1S/C29H31ClF3N9O/c1-17-5-4-6-22(30)26(17)40-27(43)23-15-34-28(38-23)39-25-14-24(35-18(2)36-25)37-20-8-7-19(21(13-20)29(31,32)33)16-42-11-9-41(3)10-12-42/h4-8,13-15H,9-12,16H2,1-3H3,(H,40,43)(H3,34,35,36,37,38,39)
InChIKeyNEOKFURHKVEJRV-UHFFFAOYSA-N
XLogP5.98
TPSA114.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.08
LogP ≤ 55.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[6-methyl-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]amino]-1,3-oxazole-5-carboxamide
CID 72705127
2-[[2-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-N-(2-methylphenyl)-1,3-thiazole-5-carboxamide
CID 72703536
N-(2-fluoro-6-methylphenyl)-2-[[6-methyl-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]amino]-1,3-oxazole-5-carboxamide
CID 72705318
2-[(6-amino-2-methylpyrimidin-4-yl)amino]-N-(2,6-dimethylphenyl)-1H-imidazole-5-carboxamide
CID 143223137
N-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 90655293
3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 134264224
2,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146013682
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 75989634
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylethynyl)benzamide
CID 130396044
N-(2-chloro-6-methylphenyl)-5-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1-benzothiophene-2-carboxamide
CID 57397250
5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]pyridine-2-carboxamide
CID 123471304
1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-3-ylethynyl)phenyl]urea
CID 123169078

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-1H-imidazole-5-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-1H-imidazole-5-carboxamide (CID 72705320) is N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-1H-imidazole-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-1H-imidazole-5-carboxamide is Cc1nc(Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)[nH]2)n1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-1H-imidazole-5-carboxamide?
The InChIKey is NEOKFURHKVEJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF3N9O/c1-17-5-4-6-22(30)26(17)40-27(43)23-15-34-28(38-23)39-25-14-24(35-18(2)36-25)37-20-8-7-19(21(13-20)29(31,32)33)16-42-11-9-41(3)10-12-42/h4-8,13-15H,9-12,16H2,1-3H3,(H,40,43)(H3,34,35,36,37,38,39).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-1H-imidazole-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-1H-imidazole-5-carboxamide has a molecular weight of 614.08 g/mol, XLogP of 5.98, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 72705320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).