N-[[4-[[[5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]pyridine-2-carboxamide

C30H28N8O3 — CID 156866356

About N-[[4-[[[5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]pyridine-2-carboxamide

N-[[4-[[[5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]pyridine-2-carboxamide (PubChem CID 156866356) has the molecular formula C30H28N8O3 and a molecular weight of 548.61 g/mol. Its IUPAC name is N-[[4-[[[5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[[[5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]pyridine-2-carboxamide
• PubChem CID: 156866356
• Molecular Formula: C30H28N8O3
• Molecular Weight: 548.61 g/mol
• Exact Mass: 548.23
• IUPAC Name: N-[[4-[[[5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]pyridine-2-carboxamide
• SMILES: O=C(NCc1ccc(CNc2ccc(-c3nc4c([nH]3)c(=O)n(C3CC3)c(=O)n4C3CC3)cn2)cc1)c1ccccn1
• InChI: InChI=1S/C30H28N8O3/c39-28(23-3-1-2-14-31-23)34-16-19-6-4-18(5-7-19)15-32-24-13-8-20(17-33-24)26-35-25-27(36-26)37(21-9-10-21)30(41)38(29(25)40)22-11-12-22/h1-8,13-14,17,21-22H,9-12,15-16H2,(H,32,33)(H,34,39)(H,35,36)
• InChIKey: IKHPWDCCMZNHDS-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.61
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]pyridine-2-carboxamide?

The IUPAC name of N-[[4-[[[5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]pyridine-2-carboxamide (CID 156866356) is N-[[4-[[[5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[[4-[[[5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]pyridine-2-carboxamide?

The canonical SMILES for N-[[4-[[[5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]pyridine-2-carboxamide is O=C(NCc1ccc(CNc2ccc(-c3nc4c([nH]3)c(=O)n(C3CC3)c(=O)n4C3CC3)cn2)cc1)c1ccccn1.

What is the InChIKey of N-[[4-[[[5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]pyridine-2-carboxamide?

The InChIKey is IKHPWDCCMZNHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8O3/c39-28(23-3-1-2-14-31-23)34-16-19-6-4-18(5-7-19)15-32-24-13-8-20(17-33-24)26-35-25-27(36-26)37(21-9-10-21)30(41)38(29(25)40)22-11-12-22/h1-8,13-14,17,21-22H,9-12,15-16H2,(H,32,33)(H,34,39)(H,35,36).

What are the key properties of N-[[4-[[[5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]pyridine-2-carboxamide?

N-[[4-[[[5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]pyridine-2-carboxamide has a molecular weight of 548.61 g/mol, XLogP of 3.56, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[[5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 156866356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).