7-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylfuro[2,3-d]pyrimidin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide

C29H22N8O3 — CID 121258998

About 7-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylfuro[2,3-d]pyrimidin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide

7-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylfuro[2,3-d]pyrimidin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide (PubChem CID 121258998) has the molecular formula C29H22N8O3 and a molecular weight of 530.55 g/mol. Its IUPAC name is 7-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylfuro[2,3-d]pyrimidin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide.

Molecular Properties

• Compound Name: 7-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylfuro[2,3-d]pyrimidin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide
• PubChem CID: 121258998
• Molecular Formula: C29H22N8O3
• Molecular Weight: 530.55 g/mol
• Exact Mass: 530.18
• IUPAC Name: 7-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylfuro[2,3-d]pyrimidin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide
• SMILES: CC(NC(=O)c1c(N)ncc2cccnc12)c1nc2occ(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C29H22N8O3/c1-17(34-27(38)23-24-19(7-6-12-31-24)14-32-25(23)30)26-35-28-22(29(39)37(26)21-8-4-3-5-9-21)20(16-40-28)11-10-18-13-33-36(2)15-18/h3-9,12-17H,1-2H3,(H2,30,32)(H,34,38)
• InChIKey: JFYNUFRQWIKYIM-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 146.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.55
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylfuro[2,3-d]pyrimidin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide?

The IUPAC name of 7-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylfuro[2,3-d]pyrimidin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide (CID 121258998) is 7-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylfuro[2,3-d]pyrimidin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide.

What is the SMILES notation for 7-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylfuro[2,3-d]pyrimidin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide?

The canonical SMILES for 7-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylfuro[2,3-d]pyrimidin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide is CC(NC(=O)c1c(N)ncc2cccnc12)c1nc2occ(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 7-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylfuro[2,3-d]pyrimidin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide?

The InChIKey is JFYNUFRQWIKYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N8O3/c1-17(34-27(38)23-24-19(7-6-12-31-24)14-32-25(23)30)26-35-28-22(29(39)37(26)21-8-4-3-5-9-21)20(16-40-28)11-10-18-13-33-36(2)15-18/h3-9,12-17H,1-2H3,(H2,30,32)(H,34,38).

What are the key properties of 7-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylfuro[2,3-d]pyrimidin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide?

7-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylfuro[2,3-d]pyrimidin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide has a molecular weight of 530.55 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylfuro[2,3-d]pyrimidin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide is sourced from PubChem (CID 121258998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).