2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-pyridin-3-ylethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C31H25N7O2 — CID 118032493

About 2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-pyridin-3-ylethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-pyridin-3-ylethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118032493) has the molecular formula C31H25N7O2 and a molecular weight of 527.59 g/mol. Its IUPAC name is 2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-pyridin-3-ylethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-pyridin-3-ylethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118032493
• Molecular Formula: C31H25N7O2
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.21
• IUPAC Name: 2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-pyridin-3-ylethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nn2cccnc2c1C(=O)N[C@H](C)c1nc2cccc(/C=C/c3cccnc3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C31H25N7O2/c1-20-26(29-33-17-8-18-37(29)36-20)30(39)34-21(2)28-35-25-13-6-10-23(15-14-22-9-7-16-32-19-22)27(25)31(40)38(28)24-11-4-3-5-12-24/h3-19,21H,1-2H3,(H,34,39)/b15-14+/t21-/m1/s1
• InChIKey: JQEQQKNOUHCGJO-IBUXMESJSA-N
• XLogP: 4.79
• TPSA: 107.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-pyridin-3-ylethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-pyridin-3-ylethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118032493) is 2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-pyridin-3-ylethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-pyridin-3-ylethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-pyridin-3-ylethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn2cccnc2c1C(=O)N[C@H](C)c1nc2cccc(/C=C/c3cccnc3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-pyridin-3-ylethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is JQEQQKNOUHCGJO-IBUXMESJSA-N. The full InChI is InChI=1S/C31H25N7O2/c1-20-26(29-33-17-8-18-37(29)36-20)30(39)34-21(2)28-35-25-13-6-10-23(15-14-22-9-7-16-32-19-22)27(25)31(40)38(28)24-11-4-3-5-12-24/h3-19,21H,1-2H3,(H,34,39)/b15-14+/t21-/m1/s1.

What are the key properties of 2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-pyridin-3-ylethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-pyridin-3-ylethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 527.59 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-pyridin-3-ylethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118032493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).