1-[1-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidin-4-yl]-3-phenylurea

C25H24N6O — CID 60570202

IUPAC1-[1-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidin-4-yl]-3-phenylurea
SMILESCc1cc(N2CCC(NC(=O)Nc3ccccc3)CC2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C25H24N6O/c1-17-15-23(31-22-10-6-5-9-21(22)29-24(31)20(17)16-26)30-13-11-19(12-14-30)28-25(32)27-18-7-3-2-4-8-18/h2-10,15,19H,11-14H2,1H3,(H2,27,28,32)
InChIKeyFPAOGWVWFPHAAN-UHFFFAOYSA-N
MW424.51 g/mol
LogP4.46
Rot. Bonds3

About 1-[1-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidin-4-yl]-3-phenylurea

1-[1-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidin-4-yl]-3-phenylurea (PubChem CID 60570202) has the molecular formula C25H24N6O and a molecular weight of 424.51 g/mol. Its IUPAC name is 1-[1-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidin-4-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[1-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidin-4-yl]-3-phenylurea
PubChem CID60570202
Molecular FormulaC25H24N6O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC Name1-[1-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidin-4-yl]-3-phenylurea
SMILESCc1cc(N2CCC(NC(=O)Nc3ccccc3)CC2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C25H24N6O/c1-17-15-23(31-22-10-6-5-9-21(22)29-24(31)20(17)16-26)30-13-11-19(12-14-30)28-25(32)27-18-7-3-2-4-8-18/h2-10,15,19H,11-14H2,1H3,(H2,27,28,32)
InChIKeyFPAOGWVWFPHAAN-UHFFFAOYSA-N
XLogP4.46
TPSA85.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidin-4-yl]-3-phenylurea?
The IUPAC name of 1-[1-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidin-4-yl]-3-phenylurea (CID 60570202) is 1-[1-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidin-4-yl]-3-phenylurea.
What is the SMILES notation for 1-[1-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidin-4-yl]-3-phenylurea?
The canonical SMILES for 1-[1-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidin-4-yl]-3-phenylurea is Cc1cc(N2CCC(NC(=O)Nc3ccccc3)CC2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 1-[1-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidin-4-yl]-3-phenylurea?
The InChIKey is FPAOGWVWFPHAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O/c1-17-15-23(31-22-10-6-5-9-21(22)29-24(31)20(17)16-26)30-13-11-19(12-14-30)28-25(32)27-18-7-3-2-4-8-18/h2-10,15,19H,11-14H2,1H3,(H2,27,28,32).
What are the key properties of 1-[1-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidin-4-yl]-3-phenylurea?
1-[1-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidin-4-yl]-3-phenylurea has a molecular weight of 424.51 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidin-4-yl]-3-phenylurea is sourced from PubChem (CID 60570202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).