N-[1-[5-[2-[5-(1-amino-1-oxopropan-2-yl)-1-methylpyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C33H29N9O3 — CID 118441805

About N-[1-[5-[2-[5-(1-amino-1-oxopropan-2-yl)-1-methylpyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-[5-[2-[5-(1-amino-1-oxopropan-2-yl)-1-methylpyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118441805) has the molecular formula C33H29N9O3 and a molecular weight of 599.66 g/mol. Its IUPAC name is N-[1-[5-[2-[5-(1-amino-1-oxopropan-2-yl)-1-methylpyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[5-[2-[5-(1-amino-1-oxopropan-2-yl)-1-methylpyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118441805
• Molecular Formula: C33H29N9O3
• Molecular Weight: 599.66 g/mol
• Exact Mass: 599.24
• IUPAC Name: N-[1-[5-[2-[5-(1-amino-1-oxopropan-2-yl)-1-methylpyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nn2cccnc2c1C(=O)NC(C)c1nc2cccc(C#Cc3cnn(C)c3C(C)C(N)=O)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C33H29N9O3/c1-19(29(34)43)28-23(18-36-40(28)4)15-14-22-10-8-13-25-27(22)33(45)42(24-11-6-5-7-12-24)30(38-25)21(3)37-32(44)26-20(2)39-41-17-9-16-35-31(26)41/h5-13,16-19,21H,1-4H3,(H2,34,43)(H,37,44)
• InChIKey: URFUJJINHFRBLN-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 155.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.66
LogP ≤ 5	2.95
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 N-[1-[5-[2-[5-(1-amino-1-oxopropan-2-yl)-1-methylpyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[1-[5-[2-[5-(1-amino-1-oxopropan-2-yl)-1-methylpyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118441805) is N-[1-[5-[2-[5-(1-amino-1-oxopropan-2-yl)-1-methylpyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[1-[5-[2-[5-(1-amino-1-oxopropan-2-yl)-1-methylpyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[1-[5-[2-[5-(1-amino-1-oxopropan-2-yl)-1-methylpyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn2cccnc2c1C(=O)NC(C)c1nc2cccc(C#Cc3cnn(C)c3C(C)C(N)=O)c2c(=O)n1-c1ccccc1.

What is the InChIKey of N-[1-[5-[2-[5-(1-amino-1-oxopropan-2-yl)-1-methylpyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is URFUJJINHFRBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N9O3/c1-19(29(34)43)28-23(18-36-40(28)4)15-14-22-10-8-13-25-27(22)33(45)42(24-11-6-5-7-12-24)30(38-25)21(3)37-32(44)26-20(2)39-41-17-9-16-35-31(26)41/h5-13,16-19,21H,1-4H3,(H2,34,43)(H,37,44).

What are the key properties of N-[1-[5-[2-[5-(1-amino-1-oxopropan-2-yl)-1-methylpyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[1-[5-[2-[5-(1-amino-1-oxopropan-2-yl)-1-methylpyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 599.66 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[2-[5-(1-amino-1-oxopropan-2-yl)-1-methylpyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118441805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).