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

C34H32N10O3 — CID 118401714

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

2-amino-N-[1-[5-[2-[5-[1-(2-hydroxyethyl)azetidin-3-yl]-1-methylpyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118401714) has the molecular formula C34H32N10O3 and a molecular weight of 628.70 g/mol. Its IUPAC name is 2-amino-N-[1-[5-[2-[5-[1-(2-hydroxyethyl)azetidin-3-yl]-1-methylpyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[5-[2-[5-[1-(2-hydroxyethyl)azetidin-3-yl]-1-methylpyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118401714
• Molecular Formula: C34H32N10O3
• Molecular Weight: 628.70 g/mol
• Exact Mass: 628.27
• IUPAC Name: 2-amino-N-[1-[5-[2-[5-[1-(2-hydroxyethyl)azetidin-3-yl]-1-methylpyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(NC(=O)c1c(N)nn2cccnc12)c1nc2cccc(C#Cc3cnn(C)c3C3CN(CCO)C3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C34H32N10O3/c1-21(38-33(46)28-30(35)40-43-15-7-14-36-32(28)43)31-39-26-11-6-8-22(27(26)34(47)44(31)25-9-4-3-5-10-25)12-13-23-18-37-41(2)29(23)24-19-42(20-24)16-17-45/h3-11,14-15,18,21,24,45H,16-17,19-20H2,1-2H3,(H2,35,40)(H,38,46)
• InChIKey: DRXBTLWAKLOREQ-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 161.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.70
LogP ≤ 5	2.03
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-[1-[5-[2-[5-[1-(2-hydroxyethyl)azetidin-3-yl]-1-methylpyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[5-[2-[5-[1-(2-hydroxyethyl)azetidin-3-yl]-1-methylpyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118401714) is 2-amino-N-[1-[5-[2-[5-[1-(2-hydroxyethyl)azetidin-3-yl]-1-methylpyrazol-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-[1-[5-[2-[5-[1-(2-hydroxyethyl)azetidin-3-yl]-1-methylpyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[5-[2-[5-[1-(2-hydroxyethyl)azetidin-3-yl]-1-methylpyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(NC(=O)c1c(N)nn2cccnc12)c1nc2cccc(C#Cc3cnn(C)c3C3CN(CCO)C3)c2c(=O)n1-c1ccccc1.

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

The InChIKey is DRXBTLWAKLOREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N10O3/c1-21(38-33(46)28-30(35)40-43-15-7-14-36-32(28)43)31-39-26-11-6-8-22(27(26)34(47)44(31)25-9-4-3-5-10-25)12-13-23-18-37-41(2)29(23)24-19-42(20-24)16-17-45/h3-11,14-15,18,21,24,45H,16-17,19-20H2,1-2H3,(H2,35,40)(H,38,46).

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

2-amino-N-[1-[5-[2-[5-[1-(2-hydroxyethyl)azetidin-3-yl]-1-methylpyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 628.70 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[5-[2-[5-[1-(2-hydroxyethyl)azetidin-3-yl]-1-methylpyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118401714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).