2-amino-N-[1-[3-anilino-5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C29H24N10O2 — CID 121259244

About 2-amino-N-[1-[3-anilino-5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-[3-anilino-5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 121259244) has the molecular formula C29H24N10O2 and a molecular weight of 544.58 g/mol. Its IUPAC name is 2-amino-N-[1-[3-anilino-5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[3-anilino-5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 121259244
• Molecular Formula: C29H24N10O2
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.21
• IUPAC Name: 2-amino-N-[1-[3-anilino-5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(NC(=O)c1c(N)nn2cccnc12)c1nc2cccc(C#Cc3ccn(C)n3)c2c(=O)n1Nc1ccccc1
• InChI: InChI=1S/C29H24N10O2/c1-18(32-28(40)24-25(30)36-38-16-7-15-31-27(24)38)26-33-22-11-6-8-19(12-13-21-14-17-37(2)34-21)23(22)29(41)39(26)35-20-9-4-3-5-10-20/h3-11,14-18,35H,1-2H3,(H2,30,36)(H,32,40)
• InChIKey: VAVNCNXPNVJEKJ-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 150.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.58
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[3-anilino-5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[3-anilino-5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 121259244) is 2-amino-N-[1-[3-anilino-5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[1-[3-anilino-5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[3-anilino-5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(NC(=O)c1c(N)nn2cccnc12)c1nc2cccc(C#Cc3ccn(C)n3)c2c(=O)n1Nc1ccccc1.

What is the InChIKey of 2-amino-N-[1-[3-anilino-5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is VAVNCNXPNVJEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N10O2/c1-18(32-28(40)24-25(30)36-38-16-7-15-31-27(24)38)26-33-22-11-6-8-19(12-13-21-14-17-37(2)34-21)23(22)29(41)39(26)35-20-9-4-3-5-10-20/h3-11,14-18,35H,1-2H3,(H2,30,36)(H,32,40).

What are the key properties of 2-amino-N-[1-[3-anilino-5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[1-[3-anilino-5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 544.58 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[3-anilino-5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 121259244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).