2-[4-(3-pyridin-3-ylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C28H24N6O2 — CID 59851381

About 2-[4-(3-pyridin-3-ylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

2-[4-(3-pyridin-3-ylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 59851381) has the molecular formula C28H24N6O2 and a molecular weight of 476.54 g/mol. Its IUPAC name is 2-[4-(3-pyridin-3-ylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

• Compound Name: 2-[4-(3-pyridin-3-ylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
• PubChem CID: 59851381
• Molecular Formula: C28H24N6O2
• Molecular Weight: 476.54 g/mol
• Exact Mass: 476.20
• IUPAC Name: 2-[4-(3-pyridin-3-ylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
• SMILES: O=C1Cc2cnc(Nc3ccc(C(=O)N4CCC(c5cccnc5)C4)cc3)nc2-c2ccccc2N1
• InChI: InChI=1S/C28H24N6O2/c35-25-14-21-16-30-28(33-26(21)23-5-1-2-6-24(23)32-25)31-22-9-7-18(8-10-22)27(36)34-13-11-20(17-34)19-4-3-12-29-15-19/h1-10,12,15-16,20H,11,13-14,17H2,(H,32,35)(H,30,31,33)
• InChIKey: HFQRKWRWCINMHW-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 100.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.54
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-pyridin-3-ylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?

The IUPAC name of 2-[4-(3-pyridin-3-ylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 59851381) is 2-[4-(3-pyridin-3-ylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

What is the SMILES notation for 2-[4-(3-pyridin-3-ylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?

The canonical SMILES for 2-[4-(3-pyridin-3-ylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is O=C1Cc2cnc(Nc3ccc(C(=O)N4CCC(c5cccnc5)C4)cc3)nc2-c2ccccc2N1.

What is the InChIKey of 2-[4-(3-pyridin-3-ylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?

The InChIKey is HFQRKWRWCINMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O2/c35-25-14-21-16-30-28(33-26(21)23-5-1-2-6-24(23)32-25)31-22-9-7-18(8-10-22)27(36)34-13-11-20(17-34)19-4-3-12-29-15-19/h1-10,12,15-16,20H,11,13-14,17H2,(H,32,35)(H,30,31,33).

What are the key properties of 2-[4-(3-pyridin-3-ylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?

2-[4-(3-pyridin-3-ylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 476.54 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-pyridin-3-ylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 59851381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).