N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-1-methyl-6-oxo-N-[3-(2-oxo-1-pyridinyl)propyl]pyridazine-3-carboxamide

C30H31N9O5 — CID 167255706

About N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-1-methyl-6-oxo-N-[3-(2-oxo-1-pyridinyl)propyl]pyridazine-3-carboxamide

N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-1-methyl-6-oxo-N-[3-(2-oxo-1-pyridinyl)propyl]pyridazine-3-carboxamide (PubChem CID 167255706) has the molecular formula C30H31N9O5 and a molecular weight of 597.64 g/mol. Its IUPAC name is N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-1-methyl-6-oxo-N-[3-(2-oxo-1-pyridinyl)propyl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-1-methyl-6-oxo-N-[3-(2-oxo-1-pyridinyl)propyl]pyridazine-3-carboxamide
• PubChem CID: 167255706
• Molecular Formula: C30H31N9O5
• Molecular Weight: 597.64 g/mol
• Exact Mass: 597.24
• IUPAC Name: N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-1-methyl-6-oxo-N-[3-(2-oxo-1-pyridinyl)propyl]pyridazine-3-carboxamide
• SMILES: CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CCCn4ccccc4=O)C(=O)c4ccc(=O)n(C)n4)nc3)nc21
• InChI: InChI=1S/C30H31N9O5/c1-3-14-38-27-25(29(43)39(30(38)44)20-9-10-20)32-26(33-27)19-8-12-22(31-18-19)37(17-6-16-36-15-5-4-7-24(36)41)28(42)21-11-13-23(40)35(2)34-21/h4-5,7-8,11-13,15,18,20H,3,6,9-10,14,16-17H2,1-2H3,(H,32,33)
• InChIKey: KYKFGNXGTMXFTE-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 162.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.64
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-1-methyl-6-oxo-N-[3-(2-oxo-1-pyridinyl)propyl]pyridazine-3-carboxamide?

The IUPAC name of N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-1-methyl-6-oxo-N-[3-(2-oxo-1-pyridinyl)propyl]pyridazine-3-carboxamide (CID 167255706) is N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-1-methyl-6-oxo-N-[3-(2-oxo-1-pyridinyl)propyl]pyridazine-3-carboxamide.

What is the SMILES notation for N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-1-methyl-6-oxo-N-[3-(2-oxo-1-pyridinyl)propyl]pyridazine-3-carboxamide?

The canonical SMILES for N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-1-methyl-6-oxo-N-[3-(2-oxo-1-pyridinyl)propyl]pyridazine-3-carboxamide is CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CCCn4ccccc4=O)C(=O)c4ccc(=O)n(C)n4)nc3)nc21.

What is the InChIKey of N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-1-methyl-6-oxo-N-[3-(2-oxo-1-pyridinyl)propyl]pyridazine-3-carboxamide?

The InChIKey is KYKFGNXGTMXFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N9O5/c1-3-14-38-27-25(29(43)39(30(38)44)20-9-10-20)32-26(33-27)19-8-12-22(31-18-19)37(17-6-16-36-15-5-4-7-24(36)41)28(42)21-11-13-23(40)35(2)34-21/h4-5,7-8,11-13,15,18,20H,3,6,9-10,14,16-17H2,1-2H3,(H,32,33).

What are the key properties of N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-1-methyl-6-oxo-N-[3-(2-oxo-1-pyridinyl)propyl]pyridazine-3-carboxamide?

N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-1-methyl-6-oxo-N-[3-(2-oxo-1-pyridinyl)propyl]pyridazine-3-carboxamide has a molecular weight of 597.64 g/mol, XLogP of 1.69, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-1-methyl-6-oxo-N-[3-(2-oxo-1-pyridinyl)propyl]pyridazine-3-carboxamide is sourced from PubChem (CID 167255706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).