2-amino-N-[(1R)-1-[5-(3,3-diethoxyprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C30H29N7O4 — CID 118004267

About 2-amino-N-[(1R)-1-[5-(3,3-diethoxyprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1R)-1-[5-(3,3-diethoxyprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118004267) has the molecular formula C30H29N7O4 and a molecular weight of 551.61 g/mol. Its IUPAC name is 2-amino-N-[(1R)-1-[5-(3,3-diethoxyprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1R)-1-[5-(3,3-diethoxyprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118004267
• Molecular Formula: C30H29N7O4
• Molecular Weight: 551.61 g/mol
• Exact Mass: 551.23
• IUPAC Name: 2-amino-N-[(1R)-1-[5-(3,3-diethoxyprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CCOC(C#Cc1cccc2nc([C@@H](C)NC(=O)c3c(N)nn4cccnc34)n(-c3ccccc3)c(=O)c12)OCC
• InChI: InChI=1S/C30H29N7O4/c1-4-40-23(41-5-2)16-15-20-11-9-14-22-24(20)30(39)37(21-12-7-6-8-13-21)27(34-22)19(3)33-29(38)25-26(31)35-36-18-10-17-32-28(25)36/h6-14,17-19,23H,4-5H2,1-3H3,(H2,31,35)(H,33,38)/t19-/m1/s1
• InChIKey: ZGCGEFRUJHGEPT-LJQANCHMSA-N
• XLogP: 3.25
• TPSA: 138.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1R)-1-[5-(3,3-diethoxyprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1R)-1-[5-(3,3-diethoxyprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118004267) is 2-amino-N-[(1R)-1-[5-(3,3-diethoxyprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(1R)-1-[5-(3,3-diethoxyprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1R)-1-[5-(3,3-diethoxyprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCOC(C#Cc1cccc2nc([C@@H](C)NC(=O)c3c(N)nn4cccnc34)n(-c3ccccc3)c(=O)c12)OCC.

What is the InChIKey of 2-amino-N-[(1R)-1-[5-(3,3-diethoxyprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is ZGCGEFRUJHGEPT-LJQANCHMSA-N. The full InChI is InChI=1S/C30H29N7O4/c1-4-40-23(41-5-2)16-15-20-11-9-14-22-24(20)30(39)37(21-12-7-6-8-13-21)27(34-22)19(3)33-29(38)25-26(31)35-36-18-10-17-32-28(25)36/h6-14,17-19,23H,4-5H2,1-3H3,(H2,31,35)(H,33,38)/t19-/m1/s1.

What are the key properties of 2-amino-N-[(1R)-1-[5-(3,3-diethoxyprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[(1R)-1-[5-(3,3-diethoxyprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 551.61 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1R)-1-[5-(3,3-diethoxyprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118004267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).