6-methyl-2-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine

C30H28F3N7 — CID 90466509

IUPAC6-methyl-2-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine
SMILESCc1cc2[nH]c(-c3cc(CN4CCCCC4)cc(C(F)(F)F)c3)nc2cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C30H28F3N7/c1-19-12-26-27(16-25(19)39-29-35-9-7-24(38-29)21-6-5-8-34-17-21)37-28(36-26)22-13-20(14-23(15-22)30(31,32)33)18-40-10-3-2-4-11-40/h5-9,12-17H,2-4,10-11,18H2,1H3,(H,36,37)(H,35,38,39)
InChIKeyHOYDPYPZIDPXNV-UHFFFAOYSA-N
MW543.60 g/mol
LogP7.14
Rot. Bonds6

About 6-methyl-2-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine

6-methyl-2-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine (PubChem CID 90466509) has the molecular formula C30H28F3N7 and a molecular weight of 543.60 g/mol. Its IUPAC name is 6-methyl-2-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine.

Molecular Properties

Compound Name6-methyl-2-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine
PubChem CID90466509
Molecular FormulaC30H28F3N7
Molecular Weight543.60 g/mol
Exact Mass543.24
IUPAC Name6-methyl-2-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine
SMILESCc1cc2[nH]c(-c3cc(CN4CCCCC4)cc(C(F)(F)F)c3)nc2cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C30H28F3N7/c1-19-12-26-27(16-25(19)39-29-35-9-7-24(38-29)21-6-5-8-34-17-21)37-28(36-26)22-13-20(14-23(15-22)30(31,32)33)18-40-10-3-2-4-11-40/h5-9,12-17H,2-4,10-11,18H2,1H3,(H,36,37)(H,35,38,39)
InChIKeyHOYDPYPZIDPXNV-UHFFFAOYSA-N
XLogP7.14
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.60
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-methyl-2-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine?
The IUPAC name of 6-methyl-2-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine (CID 90466509) is 6-methyl-2-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine.
What is the SMILES notation for 6-methyl-2-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine?
The canonical SMILES for 6-methyl-2-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine is Cc1cc2[nH]c(-c3cc(CN4CCCCC4)cc(C(F)(F)F)c3)nc2cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 6-methyl-2-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine?
The InChIKey is HOYDPYPZIDPXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N7/c1-19-12-26-27(16-25(19)39-29-35-9-7-24(38-29)21-6-5-8-34-17-21)37-28(36-26)22-13-20(14-23(15-22)30(31,32)33)18-40-10-3-2-4-11-40/h5-9,12-17H,2-4,10-11,18H2,1H3,(H,36,37)(H,35,38,39).
What are the key properties of 6-methyl-2-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine?
6-methyl-2-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine has a molecular weight of 543.60 g/mol, XLogP of 7.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine is sourced from PubChem (CID 90466509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).