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

C32H31F3N8O — CID 46880072

IUPACN-[3-[[1-[6-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NC2CCC(N)CC2)ncn1
InChIInChI=1S/C32H31F3N8O/c1-19-9-12-24(40-30(44)20-5-4-6-21(15-20)32(33,34)35)16-26(19)42-31-41-25-7-2-3-8-27(25)43(31)29-17-28(37-18-38-29)39-23-13-10-22(36)11-14-23/h2-9,12,15-18,22-23H,10-11,13-14,36H2,1H3,(H,40,44)(H,41,42)(H,37,38,39)
InChIKeyREZFVUNAFUHYBW-UHFFFAOYSA-N
MW600.65 g/mol
LogP6.82
Rot. Bonds7

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

N-[3-[[1-[6-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46880072) has the molecular formula C32H31F3N8O and a molecular weight of 600.65 g/mol. Its IUPAC name is N-[3-[[1-[6-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[1-[6-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID46880072
Molecular FormulaC32H31F3N8O
Molecular Weight600.65 g/mol
Exact Mass600.26
IUPAC NameN-[3-[[1-[6-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NC2CCC(N)CC2)ncn1
InChIInChI=1S/C32H31F3N8O/c1-19-9-12-24(40-30(44)20-5-4-6-21(15-20)32(33,34)35)16-26(19)42-31-41-25-7-2-3-8-27(25)43(31)29-17-28(37-18-38-29)39-23-13-10-22(36)11-14-23/h2-9,12,15-18,22-23H,10-11,13-14,36H2,1H3,(H,40,44)(H,41,42)(H,37,38,39)
InChIKeyREZFVUNAFUHYBW-UHFFFAOYSA-N
XLogP6.82
TPSA122.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.65
LogP ≤ 56.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-[6-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[1-[6-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 46880072) is N-[3-[[1-[6-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[1-[6-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[1-[6-[(4-aminocyclohexyl)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(NC2CCC(N)CC2)ncn1.
What is the InChIKey of N-[3-[[1-[6-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is REZFVUNAFUHYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N8O/c1-19-9-12-24(40-30(44)20-5-4-6-21(15-20)32(33,34)35)16-26(19)42-31-41-25-7-2-3-8-27(25)43(31)29-17-28(37-18-38-29)39-23-13-10-22(36)11-14-23/h2-9,12,15-18,22-23H,10-11,13-14,36H2,1H3,(H,40,44)(H,41,42)(H,37,38,39).
What are the key properties of N-[3-[[1-[6-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[[1-[6-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 600.65 g/mol, XLogP of 6.82, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-[6-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46880072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).