2-[4-(azetidin-1-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C21H19N5O3S — CID 59852245

About 2-[4-(azetidin-1-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

2-[4-(azetidin-1-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 59852245) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-[4-(azetidin-1-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

• Compound Name: 2-[4-(azetidin-1-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
• PubChem CID: 59852245
• Molecular Formula: C21H19N5O3S
• Molecular Weight: 421.48 g/mol
• Exact Mass: 421.12
• IUPAC Name: 2-[4-(azetidin-1-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
• SMILES: O=C1Cc2cnc(Nc3ccc(S(=O)(=O)N4CCC4)cc3)nc2-c2ccccc2N1
• InChI: InChI=1S/C21H19N5O3S/c27-19-12-14-13-22-21(25-20(14)17-4-1-2-5-18(17)24-19)23-15-6-8-16(9-7-15)30(28,29)26-10-3-11-26/h1-2,4-9,13H,3,10-12H2,(H,24,27)(H,22,23,25)
• InChIKey: IERGHSZYMRHZEE-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.48
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-(azetidin-1-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 59852245) is 2-[4-(azetidin-1-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

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

The canonical SMILES for 2-[4-(azetidin-1-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is O=C1Cc2cnc(Nc3ccc(S(=O)(=O)N4CCC4)cc3)nc2-c2ccccc2N1.

What is the InChIKey of 2-[4-(azetidin-1-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?

The InChIKey is IERGHSZYMRHZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c27-19-12-14-13-22-21(25-20(14)17-4-1-2-5-18(17)24-19)23-15-6-8-16(9-7-15)30(28,29)26-10-3-11-26/h1-2,4-9,13H,3,10-12H2,(H,24,27)(H,22,23,25).

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

2-[4-(azetidin-1-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 421.48 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(azetidin-1-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 59852245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).