[2-[2-(1-phenylethylamino)-6-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-4-yl]phenyl]methanol

C31H26N6O — CID 18375942

IUPAC[2-[2-(1-phenylethylamino)-6-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-4-yl]phenyl]methanol
SMILESCC(Nc1nc(-c2ccccc2CO)cc(-n2cnc3cc(-c4ccncc4)ccc32)n1)c1ccccc1
InChIInChI=1S/C31H26N6O/c1-21(22-7-3-2-4-8-22)34-31-35-27(26-10-6-5-9-25(26)19-38)18-30(36-31)37-20-33-28-17-24(11-12-29(28)37)23-13-15-32-16-14-23/h2-18,20-21,38H,19H2,1H3,(H,34,35,36)
InChIKeyZPFGQYGKEDEUPN-UHFFFAOYSA-N
MW498.59 g/mol
LogP6.21
Rot. Bonds7

About [2-[2-(1-phenylethylamino)-6-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-4-yl]phenyl]methanol

[2-[2-(1-phenylethylamino)-6-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-4-yl]phenyl]methanol (PubChem CID 18375942) has the molecular formula C31H26N6O and a molecular weight of 498.59 g/mol. Its IUPAC name is [2-[2-(1-phenylethylamino)-6-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[2-[2-(1-phenylethylamino)-6-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-4-yl]phenyl]methanol
PubChem CID18375942
Molecular FormulaC31H26N6O
Molecular Weight498.59 g/mol
Exact Mass498.22
IUPAC Name[2-[2-(1-phenylethylamino)-6-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-4-yl]phenyl]methanol
SMILESCC(Nc1nc(-c2ccccc2CO)cc(-n2cnc3cc(-c4ccncc4)ccc32)n1)c1ccccc1
InChIInChI=1S/C31H26N6O/c1-21(22-7-3-2-4-8-22)34-31-35-27(26-10-6-5-9-25(26)19-38)18-30(36-31)37-20-33-28-17-24(11-12-29(28)37)23-13-15-32-16-14-23/h2-18,20-21,38H,19H2,1H3,(H,34,35,36)
InChIKeyZPFGQYGKEDEUPN-UHFFFAOYSA-N
XLogP6.21
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[2-(1-phenylethylamino)-6-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-4-yl]phenyl]methanol 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 [2-[2-(1-phenylethylamino)-6-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-4-yl]phenyl]methanol?
The IUPAC name of [2-[2-(1-phenylethylamino)-6-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-4-yl]phenyl]methanol (CID 18375942) is [2-[2-(1-phenylethylamino)-6-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-4-yl]phenyl]methanol.
What is the SMILES notation for [2-[2-(1-phenylethylamino)-6-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-4-yl]phenyl]methanol?
The canonical SMILES for [2-[2-(1-phenylethylamino)-6-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-4-yl]phenyl]methanol is CC(Nc1nc(-c2ccccc2CO)cc(-n2cnc3cc(-c4ccncc4)ccc32)n1)c1ccccc1.
What is the InChIKey of [2-[2-(1-phenylethylamino)-6-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-4-yl]phenyl]methanol?
The InChIKey is ZPFGQYGKEDEUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N6O/c1-21(22-7-3-2-4-8-22)34-31-35-27(26-10-6-5-9-25(26)19-38)18-30(36-31)37-20-33-28-17-24(11-12-29(28)37)23-13-15-32-16-14-23/h2-18,20-21,38H,19H2,1H3,(H,34,35,36).
What are the key properties of [2-[2-(1-phenylethylamino)-6-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-4-yl]phenyl]methanol?
[2-[2-(1-phenylethylamino)-6-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-4-yl]phenyl]methanol has a molecular weight of 498.59 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1-phenylethylamino)-6-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-4-yl]phenyl]methanol is sourced from PubChem (CID 18375942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).