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

C33H27F3N8O — CID 46880073

IUPACN-[4-methyl-3-[[1-[6-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCc2ccccn2)ncn1
InChIInChI=1S/C33H27F3N8O/c1-21-12-13-25(41-31(45)22-7-6-8-23(17-22)33(34,35)36)18-27(21)43-32-42-26-10-2-3-11-28(26)44(32)30-19-29(39-20-40-30)38-16-14-24-9-4-5-15-37-24/h2-13,15,17-20H,14,16H2,1H3,(H,41,45)(H,42,43)(H,38,39,40)
InChIKeyGLYDCPPHXDVIKA-UHFFFAOYSA-N
MW608.63 g/mol
LogP7.19
Rot. Bonds9

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

N-[4-methyl-3-[[1-[6-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46880073) has the molecular formula C33H27F3N8O and a molecular weight of 608.63 g/mol. Its IUPAC name is N-[4-methyl-3-[[1-[6-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[1-[6-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID46880073
Molecular FormulaC33H27F3N8O
Molecular Weight608.63 g/mol
Exact Mass608.23
IUPAC NameN-[4-methyl-3-[[1-[6-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCc2ccccn2)ncn1
InChIInChI=1S/C33H27F3N8O/c1-21-12-13-25(41-31(45)22-7-6-8-23(17-22)33(34,35)36)18-27(21)43-32-42-26-10-2-3-11-28(26)44(32)30-19-29(39-20-40-30)38-16-14-24-9-4-5-15-37-24/h2-13,15,17-20H,14,16H2,1H3,(H,41,45)(H,42,43)(H,38,39,40)
InChIKeyGLYDCPPHXDVIKA-UHFFFAOYSA-N
XLogP7.19
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.63
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[1-[6-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[[1-[6-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 46880073) is N-[4-methyl-3-[[1-[6-(2-pyridin-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-pyridin-2-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[[1-[6-(2-pyridin-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(NCCc2ccccn2)ncn1.
What is the InChIKey of N-[4-methyl-3-[[1-[6-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is GLYDCPPHXDVIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F3N8O/c1-21-12-13-25(41-31(45)22-7-6-8-23(17-22)33(34,35)36)18-27(21)43-32-42-26-10-2-3-11-28(26)44(32)30-19-29(39-20-40-30)38-16-14-24-9-4-5-15-37-24/h2-13,15,17-20H,14,16H2,1H3,(H,41,45)(H,42,43)(H,38,39,40).
What are the key properties of N-[4-methyl-3-[[1-[6-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[[1-[6-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 608.63 g/mol, XLogP of 7.19, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[1-[6-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46880073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).