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

C29H29N7O3 — CID 123347010

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

2-amino-N-[1-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 123347010) has the molecular formula C29H29N7O3 and a molecular weight of 523.60 g/mol. Its IUPAC name is 2-amino-N-[1-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 123347010
• Molecular Formula: C29H29N7O3
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.23
• IUPAC Name: 2-amino-N-[1-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(NC(=O)c1c(N)nn2cccnc12)c1nc2cccc(CC(=O)C(C)(C)C)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C29H29N7O3/c1-17(32-27(38)23-24(30)34-35-15-9-14-31-26(23)35)25-33-20-13-8-10-18(16-21(37)29(2,3)4)22(20)28(39)36(25)19-11-6-5-7-12-19/h5-15,17H,16H2,1-4H3,(H2,30,34)(H,32,38)
• InChIKey: WCXYZCPBDBNQPT-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 137.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[1-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 123347010) is 2-amino-N-[1-[5-(3,3-dimethyl-2-oxobutyl)-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-(3,3-dimethyl-2-oxobutyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(NC(=O)c1c(N)nn2cccnc12)c1nc2cccc(CC(=O)C(C)(C)C)c2c(=O)n1-c1ccccc1.

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

The InChIKey is WCXYZCPBDBNQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O3/c1-17(32-27(38)23-24(30)34-35-15-9-14-31-26(23)35)25-33-20-13-8-10-18(16-21(37)29(2,3)4)22(20)28(39)36(25)19-11-6-5-7-12-19/h5-15,17H,16H2,1-4H3,(H2,30,34)(H,32,38).

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

2-amino-N-[1-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 523.60 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 123347010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).