N-[(1S)-1-[3-cyclopropyl-5-(2-cyclopropylethynyl)-4-oxoquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H24N6O2 — CID 118031867

About N-[(1S)-1-[3-cyclopropyl-5-(2-cyclopropylethynyl)-4-oxoquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(1S)-1-[3-cyclopropyl-5-(2-cyclopropylethynyl)-4-oxoquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118031867) has the molecular formula C26H24N6O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is N-[(1S)-1-[3-cyclopropyl-5-(2-cyclopropylethynyl)-4-oxoquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-cyclopropyl-5-(2-cyclopropylethynyl)-4-oxoquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118031867
• Molecular Formula: C26H24N6O2
• Molecular Weight: 452.52 g/mol
• Exact Mass: 452.20
• IUPAC Name: N-[(1S)-1-[3-cyclopropyl-5-(2-cyclopropylethynyl)-4-oxoquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1nc2cccc(C#CC3CC3)c2c(=O)n1C1CC1
• InChI: InChI=1S/C26H24N6O2/c1-15-21(24-27-13-4-14-31(24)30-15)25(33)28-16(2)23-29-20-6-3-5-18(10-9-17-7-8-17)22(20)26(34)32(23)19-11-12-19/h3-6,13-14,16-17,19H,7-8,11-12H2,1-2H3,(H,28,33)/t16-/m0/s1
• InChIKey: CGSUTIKIDLRXEM-INIZCTEOSA-N
• XLogP: 3.34
• TPSA: 94.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.52
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-cyclopropyl-5-(2-cyclopropylethynyl)-4-oxoquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[(1S)-1-[3-cyclopropyl-5-(2-cyclopropylethynyl)-4-oxoquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118031867) is N-[(1S)-1-[3-cyclopropyl-5-(2-cyclopropylethynyl)-4-oxoquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for N-[(1S)-1-[3-cyclopropyl-5-(2-cyclopropylethynyl)-4-oxoquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1nc2cccc(C#CC3CC3)c2c(=O)n1C1CC1.

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

The InChIKey is CGSUTIKIDLRXEM-INIZCTEOSA-N. The full InChI is InChI=1S/C26H24N6O2/c1-15-21(24-27-13-4-14-31(24)30-15)25(33)28-16(2)23-29-20-6-3-5-18(10-9-17-7-8-17)22(20)26(34)32(23)19-11-12-19/h3-6,13-14,16-17,19H,7-8,11-12H2,1-2H3,(H,28,33)/t16-/m0/s1.

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

N-[(1S)-1-[3-cyclopropyl-5-(2-cyclopropylethynyl)-4-oxoquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 452.52 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-cyclopropyl-5-(2-cyclopropylethynyl)-4-oxoquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118031867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).