N-[4-methyl-3-[[1-[6-(2-pyrrolidin-2-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

C32H31F3N8O — CID 46880071

IUPACN-[4-methyl-3-[[1-[6-(2-pyrrolidin-2-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCC2CCCN2)ncn1
InChIInChI=1S/C32H31F3N8O/c1-20-11-12-24(40-30(44)21-6-4-7-22(16-21)32(33,34)35)17-26(20)42-31-41-25-9-2-3-10-27(25)43(31)29-18-28(38-19-39-29)37-15-13-23-8-5-14-36-23/h2-4,6-7,9-12,16-19,23,36H,5,8,13-15H2,1H3,(H,40,44)(H,41,42)(H,37,38,39)
InChIKeyPTTXMHGPBHSAPT-UHFFFAOYSA-N
MW600.65 g/mol
LogP6.69
Rot. Bonds9

About N-[4-methyl-3-[[1-[6-(2-pyrrolidin-2-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[[1-[6-(2-pyrrolidin-2-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46880071) has the molecular formula C32H31F3N8O and a molecular weight of 600.65 g/mol. Its IUPAC name is N-[4-methyl-3-[[1-[6-(2-pyrrolidin-2-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[1-[6-(2-pyrrolidin-2-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID46880071
Molecular FormulaC32H31F3N8O
Molecular Weight600.65 g/mol
Exact Mass600.26
IUPAC NameN-[4-methyl-3-[[1-[6-(2-pyrrolidin-2-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCC2CCCN2)ncn1
InChIInChI=1S/C32H31F3N8O/c1-20-11-12-24(40-30(44)21-6-4-7-22(16-21)32(33,34)35)17-26(20)42-31-41-25-9-2-3-10-27(25)43(31)29-18-28(38-19-39-29)37-15-13-23-8-5-14-36-23/h2-4,6-7,9-12,16-19,23,36H,5,8,13-15H2,1H3,(H,40,44)(H,41,42)(H,37,38,39)
InChIKeyPTTXMHGPBHSAPT-UHFFFAOYSA-N
XLogP6.69
TPSA108.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.65
LogP ≤ 56.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[4-methyl-3-[[1-[6-(2-pyrrolidin-2-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

Nilotinib
CID 644241
Bafetinib
CID 11387605
Radotinib
CID 16063245
Acalisib
CID 11618268
N-{4-Methyl-3-[(3-pyrimidin-4-ylpyridin-2-YL)amino]phenyl}-3-(trifluoromethyl)benzamide
CID 16040281
Purfalcamine
CID 24762166
Hydroxyethylamine derivative, 16
CID 44143262
AP-24163
CID 44517649
N-(4-{5-[3-(Acetylamino)phenyl]-2-(2-Aminopyridin-3-Yl)-3h-Imidazo[4,5-B]pyridin-3-Yl}benzyl)-3-Fluorobenzamide
CID 56965952
3-(dimethylamino)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
CID 73331320
4-(8-amino-3-((6R,8aS)-octahydroindolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 76902377
3-cyano-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
CID 118720457

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[1-[6-(2-pyrrolidin-2-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[[1-[6-(2-pyrrolidin-2-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 46880071) is N-[4-methyl-3-[[1-[6-(2-pyrrolidin-2-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[[1-[6-(2-pyrrolidin-2-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[[1-[6-(2-pyrrolidin-2-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCC2CCCN2)ncn1.
What is the InChIKey of N-[4-methyl-3-[[1-[6-(2-pyrrolidin-2-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is PTTXMHGPBHSAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N8O/c1-20-11-12-24(40-30(44)21-6-4-7-22(16-21)32(33,34)35)17-26(20)42-31-41-25-9-2-3-10-27(25)43(31)29-18-28(38-19-39-29)37-15-13-23-8-5-14-36-23/h2-4,6-7,9-12,16-19,23,36H,5,8,13-15H2,1H3,(H,40,44)(H,41,42)(H,37,38,39).
What are the key properties of N-[4-methyl-3-[[1-[6-(2-pyrrolidin-2-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[[1-[6-(2-pyrrolidin-2-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 600.65 g/mol, XLogP of 6.69, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[1-[6-(2-pyrrolidin-2-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46880071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).