2-amino-N-[(1R)-1-[5-[2-[1-[1-(2-hydroxyethyl)azetidin-3-yl]pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C33H30N10O3 — CID 118401750

About 2-amino-N-[(1R)-1-[5-[2-[1-[1-(2-hydroxyethyl)azetidin-3-yl]pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1R)-1-[5-[2-[1-[1-(2-hydroxyethyl)azetidin-3-yl]pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118401750) has the molecular formula C33H30N10O3 and a molecular weight of 614.67 g/mol. Its IUPAC name is 2-amino-N-[(1R)-1-[5-[2-[1-[1-(2-hydroxyethyl)azetidin-3-yl]pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1R)-1-[5-[2-[1-[1-(2-hydroxyethyl)azetidin-3-yl]pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118401750
• Molecular Formula: C33H30N10O3
• Molecular Weight: 614.67 g/mol
• Exact Mass: 614.25
• IUPAC Name: 2-amino-N-[(1R)-1-[5-[2-[1-[1-(2-hydroxyethyl)azetidin-3-yl]pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C[C@@H](NC(=O)c1c(N)nn2cccnc12)c1nc2cccc(C#Cc3cnn(C4CN(CCO)C4)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C33H30N10O3/c1-21(37-32(45)28-29(34)39-41-14-6-13-35-31(28)41)30-38-26-10-5-7-23(27(26)33(46)43(30)24-8-3-2-4-9-24)12-11-22-17-36-42(18-22)25-19-40(20-25)15-16-44/h2-10,13-14,17-18,21,25,44H,15-16,19-20H2,1H3,(H2,34,39)(H,37,45)/t21-/m1/s1
• InChIKey: VLMSILYVYBSNSQ-OAQYLSRUSA-N
• XLogP: 1.95
• TPSA: 161.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.67
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[(1R)-1-[5-[2-[1-[1-(2-hydroxyethyl)azetidin-3-yl]pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118401750) is 2-amino-N-[(1R)-1-[5-[2-[1-[1-(2-hydroxyethyl)azetidin-3-yl]pyrazol-4-yl]ethynyl]-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-[2-[1-[1-(2-hydroxyethyl)azetidin-3-yl]pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1R)-1-[5-[2-[1-[1-(2-hydroxyethyl)azetidin-3-yl]pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@H](NC(=O)c1c(N)nn2cccnc12)c1nc2cccc(C#Cc3cnn(C4CN(CCO)C4)c3)c2c(=O)n1-c1ccccc1.

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

The InChIKey is VLMSILYVYBSNSQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H30N10O3/c1-21(37-32(45)28-29(34)39-41-14-6-13-35-31(28)41)30-38-26-10-5-7-23(27(26)33(46)43(30)24-8-3-2-4-9-24)12-11-22-17-36-42(18-22)25-19-40(20-25)15-16-44/h2-10,13-14,17-18,21,25,44H,15-16,19-20H2,1H3,(H2,34,39)(H,37,45)/t21-/m1/s1.

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

2-amino-N-[(1R)-1-[5-[2-[1-[1-(2-hydroxyethyl)azetidin-3-yl]pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 614.67 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1R)-1-[5-[2-[1-[1-(2-hydroxyethyl)azetidin-3-yl]pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118401750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).