4-[[1-[[4-(6-oxo-3-phenyl-5H-1,5-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-(trihydroxymethyl)amino]pyrimidine-2-carbonitrile

C32H29N7O4 — CID 177349424

About 4-[[1-[[4-(6-oxo-3-phenyl-5H-1,5-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-(trihydroxymethyl)amino]pyrimidine-2-carbonitrile

4-[[1-[[4-(6-oxo-3-phenyl-5H-1,5-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-(trihydroxymethyl)amino]pyrimidine-2-carbonitrile (PubChem CID 177349424) has the molecular formula C32H29N7O4 and a molecular weight of 575.63 g/mol. Its IUPAC name is 4-[[1-[[4-(6-oxo-3-phenyl-5H-1,5-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-(trihydroxymethyl)amino]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[[1-[[4-(6-oxo-3-phenyl-5H-1,5-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-(trihydroxymethyl)amino]pyrimidine-2-carbonitrile
• PubChem CID: 177349424
• Molecular Formula: C32H29N7O4
• Molecular Weight: 575.63 g/mol
• Exact Mass: 575.23
• IUPAC Name: 4-[[1-[[4-(6-oxo-3-phenyl-5H-1,5-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-(trihydroxymethyl)amino]pyrimidine-2-carbonitrile
• SMILES: N#Cc1nccc(N(C2CCN(Cc3ccc(-c4nc5ccc(=O)[nH]c5cc4-c4ccccc4)cc3)CC2)C(O)(O)O)n1
• InChI: InChI=1S/C32H29N7O4/c33-19-28-34-15-12-29(37-28)39(32(41,42)43)24-13-16-38(17-14-24)20-21-6-8-23(9-7-21)31-25(22-4-2-1-3-5-22)18-27-26(36-31)10-11-30(40)35-27/h1-12,15,18,24,41-43H,13-14,16-17,20H2,(H,35,40)
• InChIKey: HQKAIHQUMPRDBO-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 162.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.63
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[4-(6-oxo-3-phenyl-5H-1,5-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-(trihydroxymethyl)amino]pyrimidine-2-carbonitrile?

The IUPAC name of 4-[[1-[[4-(6-oxo-3-phenyl-5H-1,5-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-(trihydroxymethyl)amino]pyrimidine-2-carbonitrile (CID 177349424) is 4-[[1-[[4-(6-oxo-3-phenyl-5H-1,5-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-(trihydroxymethyl)amino]pyrimidine-2-carbonitrile.

What is the SMILES notation for 4-[[1-[[4-(6-oxo-3-phenyl-5H-1,5-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-(trihydroxymethyl)amino]pyrimidine-2-carbonitrile?

The canonical SMILES for 4-[[1-[[4-(6-oxo-3-phenyl-5H-1,5-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-(trihydroxymethyl)amino]pyrimidine-2-carbonitrile is N#Cc1nccc(N(C2CCN(Cc3ccc(-c4nc5ccc(=O)[nH]c5cc4-c4ccccc4)cc3)CC2)C(O)(O)O)n1.

What is the InChIKey of 4-[[1-[[4-(6-oxo-3-phenyl-5H-1,5-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-(trihydroxymethyl)amino]pyrimidine-2-carbonitrile?

The InChIKey is HQKAIHQUMPRDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N7O4/c33-19-28-34-15-12-29(37-28)39(32(41,42)43)24-13-16-38(17-14-24)20-21-6-8-23(9-7-21)31-25(22-4-2-1-3-5-22)18-27-26(36-31)10-11-30(40)35-27/h1-12,15,18,24,41-43H,13-14,16-17,20H2,(H,35,40).

What are the key properties of 4-[[1-[[4-(6-oxo-3-phenyl-5H-1,5-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-(trihydroxymethyl)amino]pyrimidine-2-carbonitrile?

4-[[1-[[4-(6-oxo-3-phenyl-5H-1,5-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-(trihydroxymethyl)amino]pyrimidine-2-carbonitrile has a molecular weight of 575.63 g/mol, XLogP of 2.98, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[4-(6-oxo-3-phenyl-5H-1,5-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-(trihydroxymethyl)amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 177349424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).