3-acetyl-4-(4-methyl-1,4-diazepan-1-yl)-7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]chromen-2-one

C32H35N7O3 — CID 175990114

About 3-acetyl-4-(4-methyl-1,4-diazepan-1-yl)-7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]chromen-2-one

3-acetyl-4-(4-methyl-1,4-diazepan-1-yl)-7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]chromen-2-one (PubChem CID 175990114) has the molecular formula C32H35N7O3 and a molecular weight of 565.68 g/mol. Its IUPAC name is 3-acetyl-4-(4-methyl-1,4-diazepan-1-yl)-7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]chromen-2-one.

Molecular Properties

• Compound Name: 3-acetyl-4-(4-methyl-1,4-diazepan-1-yl)-7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]chromen-2-one
• PubChem CID: 175990114
• Molecular Formula: C32H35N7O3
• Molecular Weight: 565.68 g/mol
• Exact Mass: 565.28
• IUPAC Name: 3-acetyl-4-(4-methyl-1,4-diazepan-1-yl)-7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]chromen-2-one
• SMILES: CC(=O)c1c(N2CCCN(C)CC2)c2ccc(Nc3nccc(-c4ccc5nn(C)c(C(C)C)c5c4)n3)cc2oc1=O
• InChI: InChI=1S/C32H35N7O3/c1-19(2)29-24-17-21(7-10-26(24)36-38(29)5)25-11-12-33-32(35-25)34-22-8-9-23-27(18-22)42-31(41)28(20(3)40)30(23)39-14-6-13-37(4)15-16-39/h7-12,17-19H,6,13-16H2,1-5H3,(H,33,34,35)
• InChIKey: GWOFKHZXLFHQII-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 109.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.68
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-(4-methyl-1,4-diazepan-1-yl)-7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]chromen-2-one?

The IUPAC name of 3-acetyl-4-(4-methyl-1,4-diazepan-1-yl)-7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]chromen-2-one (CID 175990114) is 3-acetyl-4-(4-methyl-1,4-diazepan-1-yl)-7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]chromen-2-one.

What is the SMILES notation for 3-acetyl-4-(4-methyl-1,4-diazepan-1-yl)-7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]chromen-2-one?

The canonical SMILES for 3-acetyl-4-(4-methyl-1,4-diazepan-1-yl)-7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]chromen-2-one is CC(=O)c1c(N2CCCN(C)CC2)c2ccc(Nc3nccc(-c4ccc5nn(C)c(C(C)C)c5c4)n3)cc2oc1=O.

What is the InChIKey of 3-acetyl-4-(4-methyl-1,4-diazepan-1-yl)-7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]chromen-2-one?

The InChIKey is GWOFKHZXLFHQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O3/c1-19(2)29-24-17-21(7-10-26(24)36-38(29)5)25-11-12-33-32(35-25)34-22-8-9-23-27(18-22)42-31(41)28(20(3)40)30(23)39-14-6-13-37(4)15-16-39/h7-12,17-19H,6,13-16H2,1-5H3,(H,33,34,35).

What are the key properties of 3-acetyl-4-(4-methyl-1,4-diazepan-1-yl)-7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]chromen-2-one?

3-acetyl-4-(4-methyl-1,4-diazepan-1-yl)-7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]chromen-2-one has a molecular weight of 565.68 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-4-(4-methyl-1,4-diazepan-1-yl)-7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]chromen-2-one is sourced from PubChem (CID 175990114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).