N-[3-[[1-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C32H32F3N9O2 — CID 15950060

IUPACN-[3-[[1-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NN2CCN(CCO)CC2)ncn1
InChIInChI=1S/C32H32F3N9O2/c1-21-9-10-24(38-30(46)22-5-4-6-23(17-22)32(33,34)35)18-26(21)40-31-39-25-7-2-3-8-27(25)44(31)29-19-28(36-20-37-29)41-43-13-11-42(12-14-43)15-16-45/h2-10,17-20,45H,11-16H2,1H3,(H,38,46)(H,39,40)(H,36,37,41)
InChIKeyONCSNTLXPGJUAI-UHFFFAOYSA-N
MW631.66 g/mol
LogP5.08
Rot. Bonds9

About N-[3-[[1-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[[1-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 15950060) has the molecular formula C32H32F3N9O2 and a molecular weight of 631.66 g/mol. Its IUPAC name is N-[3-[[1-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[1-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID15950060
Molecular FormulaC32H32F3N9O2
Molecular Weight631.66 g/mol
Exact Mass631.26
IUPAC NameN-[3-[[1-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NN2CCN(CCO)CC2)ncn1
InChIInChI=1S/C32H32F3N9O2/c1-21-9-10-24(38-30(46)22-5-4-6-23(17-22)32(33,34)35)18-26(21)40-31-39-25-7-2-3-8-27(25)44(31)29-19-28(36-20-37-29)41-43-13-11-42(12-14-43)15-16-45/h2-10,17-20,45H,11-16H2,1H3,(H,38,46)(H,39,40)(H,36,37,41)
InChIKeyONCSNTLXPGJUAI-UHFFFAOYSA-N
XLogP5.08
TPSA123.47 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.66
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[4-methyl-3-[[1-[6-[3-(4-methylpiperazin-1-yl)propylamino]-2-oxo-1H-pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 151638144
N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
CID 15949048
4-methyl-3-[[1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 154204693
N-[3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(fluoromethyl)benzamide
CID 71057119
N-[4-methyl-3-[[5-methyl-2-[6-[2-(4-oxidopiperazin-1-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 88536138
3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;N',N'-diethyl-N-[6-[2-(5-ethyl-2-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]butane-1,4-diamine;N',N'-diethyl-N-[6-[2-(3-methoxy-5-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]butane-1,4-diamine
CID 158869681
3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-(3-methylphenyl)benzamide
CID 46879440
N-[4-methyl-3-[[5-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 24742193
2-(2-fluoropropan-2-yl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-4-carboxamide
CID 59173474
5-[5-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazole-3-carboxamide
CID 59173603
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]benzamide
CID 25132815
N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[3-(dimethylamino)propylamino]methyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 25056766

Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[1-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 15950060) is N-[3-[[1-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[1-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[1-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NN2CCN(CCO)CC2)ncn1.
What is the InChIKey of N-[3-[[1-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is ONCSNTLXPGJUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N9O2/c1-21-9-10-24(38-30(46)22-5-4-6-23(17-22)32(33,34)35)18-26(21)40-31-39-25-7-2-3-8-27(25)44(31)29-19-28(36-20-37-29)41-43-13-11-42(12-14-43)15-16-45/h2-10,17-20,45H,11-16H2,1H3,(H,38,46)(H,39,40)(H,36,37,41).
What are the key properties of N-[3-[[1-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[[1-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 631.66 g/mol, XLogP of 5.08, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 15950060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).