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

C26H23N9O2 — CID 118003543

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

2-amino-N-[(1S)-1-[3-cyclopropyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118003543) has the molecular formula C26H23N9O2 and a molecular weight of 493.53 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[3-cyclopropyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S)-1-[3-cyclopropyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118003543
• Molecular Formula: C26H23N9O2
• Molecular Weight: 493.53 g/mol
• Exact Mass: 493.20
• IUPAC Name: 2-amino-N-[(1S)-1-[3-cyclopropyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C[C@H](NC(=O)c1c(N)nn2cccnc12)c1nc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1C1CC1
• InChI: InChI=1S/C26H23N9O2/c1-15(30-25(36)21-22(27)32-34-12-4-11-28-24(21)34)23-31-19-6-3-5-17(8-7-16-13-29-33(2)14-16)20(19)26(37)35(23)18-9-10-18/h3-6,11-15,18H,9-10H2,1-2H3,(H2,27,32)(H,30,36)/t15-/m0/s1
• InChIKey: VLLDWPADEIFGNX-HNNXBMFYSA-N
• XLogP: 1.98
• TPSA: 138.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.53
LogP ≤ 5	1.98
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-amino-N-[(1S)-1-[3-cyclopropyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1S)-1-[3-cyclopropyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118003543) is 2-amino-N-[(1S)-1-[3-cyclopropyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 2-amino-N-[(1S)-1-[3-cyclopropyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@H](NC(=O)c1c(N)nn2cccnc12)c1nc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1C1CC1.

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

The InChIKey is VLLDWPADEIFGNX-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H23N9O2/c1-15(30-25(36)21-22(27)32-34-12-4-11-28-24(21)34)23-31-19-6-3-5-17(8-7-16-13-29-33(2)14-16)20(19)26(37)35(23)18-9-10-18/h3-6,11-15,18H,9-10H2,1-2H3,(H2,27,32)(H,30,36)/t15-/m0/s1.

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

2-amino-N-[(1S)-1-[3-cyclopropyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 493.53 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S)-1-[3-cyclopropyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118003543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).