N-[5-(3-butyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-6-chloro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide

C30H36ClN7O4 — CID 24816259

About N-[5-(3-butyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-6-chloro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide

N-[5-(3-butyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-6-chloro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide (PubChem CID 24816259) has the molecular formula C30H36ClN7O4 and a molecular weight of 594.12 g/mol. Its IUPAC name is N-[5-(3-butyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-6-chloro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-(3-butyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-6-chloro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide
• PubChem CID: 24816259
• Molecular Formula: C30H36ClN7O4
• Molecular Weight: 594.12 g/mol
• Exact Mass: 593.25
• IUPAC Name: N-[5-(3-butyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-6-chloro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide
• SMILES: CCCCn1c(=O)c2[nH]c(-c3ccc(N(CCN4CCOCC4)C(=O)c4ccc(Cl)nc4)nc3)cc2n(CCC)c1=O
• InChI: InChI=1S/C30H36ClN7O4/c1-3-5-11-38-29(40)27-24(36(10-4-2)30(38)41)18-23(34-27)21-7-9-26(33-19-21)37(13-12-35-14-16-42-17-15-35)28(39)22-6-8-25(31)32-20-22/h6-9,18-20,34H,3-5,10-17H2,1-2H3
• InChIKey: LCQLZCHMPXQTIA-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 118.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.12
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-butyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-6-chloro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide?

The IUPAC name of N-[5-(3-butyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-6-chloro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide (CID 24816259) is N-[5-(3-butyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-6-chloro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[5-(3-butyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-6-chloro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide?

The canonical SMILES for N-[5-(3-butyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-6-chloro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide is CCCCn1c(=O)c2[nH]c(-c3ccc(N(CCN4CCOCC4)C(=O)c4ccc(Cl)nc4)nc3)cc2n(CCC)c1=O.

What is the InChIKey of N-[5-(3-butyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-6-chloro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide?

The InChIKey is LCQLZCHMPXQTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN7O4/c1-3-5-11-38-29(40)27-24(36(10-4-2)30(38)41)18-23(34-27)21-7-9-26(33-19-21)37(13-12-35-14-16-42-17-15-35)28(39)22-6-8-25(31)32-20-22/h6-9,18-20,34H,3-5,10-17H2,1-2H3.

What are the key properties of N-[5-(3-butyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-6-chloro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide?

N-[5-(3-butyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-6-chloro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide has a molecular weight of 594.12 g/mol, XLogP of 3.79, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3-butyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-6-chloro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 24816259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).