2-[1-(2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-5-[2-[1-methyl-5-(1-propanoylazetidin-3-yl)pyrazol-4-yl]ethynyl]-3-phenylquinazolin-4-one

C34H33N9O2 — CID 144926985

About 2-[1-(2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-5-[2-[1-methyl-5-(1-propanoylazetidin-3-yl)pyrazol-4-yl]ethynyl]-3-phenylquinazolin-4-one

2-[1-(2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-5-[2-[1-methyl-5-(1-propanoylazetidin-3-yl)pyrazol-4-yl]ethynyl]-3-phenylquinazolin-4-one (PubChem CID 144926985) has the molecular formula C34H33N9O2 and a molecular weight of 599.70 g/mol. Its IUPAC name is 2-[1-(2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-5-[2-[1-methyl-5-(1-propanoylazetidin-3-yl)pyrazol-4-yl]ethynyl]-3-phenylquinazolin-4-one.

Molecular Properties

• Compound Name: 2-[1-(2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-5-[2-[1-methyl-5-(1-propanoylazetidin-3-yl)pyrazol-4-yl]ethynyl]-3-phenylquinazolin-4-one
• PubChem CID: 144926985
• Molecular Formula: C34H33N9O2
• Molecular Weight: 599.70 g/mol
• Exact Mass: 599.28
• IUPAC Name: 2-[1-(2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-5-[2-[1-methyl-5-(1-propanoylazetidin-3-yl)pyrazol-4-yl]ethynyl]-3-phenylquinazolin-4-one
• SMILES: CCC(=O)N1CC(c2c(C#Cc3cccc4nc(C(C)c5c(N)nn6c5NCC=C6)n(-c5ccccc5)c(=O)c34)cnn2C)C1
• InChI: InChI=1S/C34H33N9O2/c1-4-27(44)41-19-24(20-41)30-23(18-37-40(30)3)15-14-22-10-8-13-26-29(22)34(45)43(25-11-6-5-7-12-25)32(38-26)21(2)28-31(35)39-42-17-9-16-36-33(28)42/h5-13,17-18,21,24,36H,4,16,19-20H2,1-3H3,(H2,35,39)
• InChIKey: ISPKFZSQKDMVAK-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 128.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.70
LogP ≤ 5	3.68
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 2-[1-(2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-5-[2-[1-methyl-5-(1-propanoylazetidin-3-yl)pyrazol-4-yl]ethynyl]-3-phenylquinazolin-4-one?

The IUPAC name of 2-[1-(2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-5-[2-[1-methyl-5-(1-propanoylazetidin-3-yl)pyrazol-4-yl]ethynyl]-3-phenylquinazolin-4-one (CID 144926985) is 2-[1-(2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-5-[2-[1-methyl-5-(1-propanoylazetidin-3-yl)pyrazol-4-yl]ethynyl]-3-phenylquinazolin-4-one.

What is the SMILES notation for 2-[1-(2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-5-[2-[1-methyl-5-(1-propanoylazetidin-3-yl)pyrazol-4-yl]ethynyl]-3-phenylquinazolin-4-one?

The canonical SMILES for 2-[1-(2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-5-[2-[1-methyl-5-(1-propanoylazetidin-3-yl)pyrazol-4-yl]ethynyl]-3-phenylquinazolin-4-one is CCC(=O)N1CC(c2c(C#Cc3cccc4nc(C(C)c5c(N)nn6c5NCC=C6)n(-c5ccccc5)c(=O)c34)cnn2C)C1.

What is the InChIKey of 2-[1-(2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-5-[2-[1-methyl-5-(1-propanoylazetidin-3-yl)pyrazol-4-yl]ethynyl]-3-phenylquinazolin-4-one?

The InChIKey is ISPKFZSQKDMVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N9O2/c1-4-27(44)41-19-24(20-41)30-23(18-37-40(30)3)15-14-22-10-8-13-26-29(22)34(45)43(25-11-6-5-7-12-25)32(38-26)21(2)28-31(35)39-42-17-9-16-36-33(28)42/h5-13,17-18,21,24,36H,4,16,19-20H2,1-3H3,(H2,35,39).

What are the key properties of 2-[1-(2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-5-[2-[1-methyl-5-(1-propanoylazetidin-3-yl)pyrazol-4-yl]ethynyl]-3-phenylquinazolin-4-one?

2-[1-(2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-5-[2-[1-methyl-5-(1-propanoylazetidin-3-yl)pyrazol-4-yl]ethynyl]-3-phenylquinazolin-4-one has a molecular weight of 599.70 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-5-[2-[1-methyl-5-(1-propanoylazetidin-3-yl)pyrazol-4-yl]ethynyl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 144926985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).