N-[(1S)-1-[5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-2-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]quinazolin-4-one

C90H71N23O5S — CID 157158467

About N-[(1S)-1-[5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-2-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]quinazolin-4-one

N-[(1S)-1-[5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-2-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]quinazolin-4-one (PubChem CID 157158467) has the molecular formula C90H71N23O5S and a molecular weight of 1586.78 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-2-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]quinazolin-4-one.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-2-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]quinazolin-4-one
• PubChem CID: 157158467
• Molecular Formula: C90H71N23O5S
• Molecular Weight: 1586.78 g/mol
• Exact Mass: 1585.57
• IUPAC Name: N-[(1S)-1-[5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-2-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]quinazolin-4-one
• SMILES: C=C(N[C@@H](C)c1nc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1)c1cnn2cccnc12.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1nc2cccc(C#Cc3cnc(C)n3C)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1nc2cccc(C#Cc3cncs3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C31H26N8O2.C30H24N8O.C29H21N7O2S/c1-19-26(29-32-16-9-17-38(29)36-19)30(40)34-20(2)28-35-25-13-8-10-22(14-15-24-18-33-21(3)37(24)4)27(25)31(41)39(28)23-11-6-5-7-12-23;1-20(25-18-33-37-16-8-15-31-29(25)37)34-21(2)28-35-26-12-7-9-23(14-13-22-17-32-36(3)19-22)27(26)30(39)38(28)24-10-5-4-6-11-24;1-18-24(27-31-14-7-15-35(27)34-18)28(37)32-19(2)26-33-23-11-6-8-20(12-13-22-16-30-17-39-22)25(23)29(38)36(26)21-9-4-3-5-10-21/h5-13,16-18,20H,1-4H3,(H,34,40);4-12,15-19,21,34H,1H2,2-3H3;3-11,14-17,19H,1-2H3,(H,32,37)/t20-;21-;19-/m000/s1
• InChIKey: AMBYTFLGJNPTFW-ZBSUBURKSA-N
• XLogP: 11.64
• TPSA: 314.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 13
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1586.78
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-2-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]quinazolin-4-one?

The IUPAC name of N-[(1S)-1-[5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-2-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]quinazolin-4-one (CID 157158467) is N-[(1S)-1-[5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-2-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]quinazolin-4-one.

What is the SMILES notation for N-[(1S)-1-[5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-2-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]quinazolin-4-one?

The canonical SMILES for N-[(1S)-1-[5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-2-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]quinazolin-4-one is C=C(N[C@@H](C)c1nc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1)c1cnn2cccnc12.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1nc2cccc(C#Cc3cnc(C)n3C)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1nc2cccc(C#Cc3cncs3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of N-[(1S)-1-[5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-2-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]quinazolin-4-one?

The InChIKey is AMBYTFLGJNPTFW-ZBSUBURKSA-N. The full InChI is InChI=1S/C31H26N8O2.C30H24N8O.C29H21N7O2S/c1-19-26(29-32-16-9-17-38(29)36-19)30(40)34-20(2)28-35-25-13-8-10-22(14-15-24-18-33-21(3)37(24)4)27(25)31(41)39(28)23-11-6-5-7-12-23;1-20(25-18-33-37-16-8-15-31-29(25)37)34-21(2)28-35-26-12-7-9-23(14-13-22-17-32-36(3)19-22)27(26)30(39)38(28)24-10-5-4-6-11-24;1-18-24(27-31-14-7-15-35(27)34-18)28(37)32-19(2)26-33-23-11-6-8-20(12-13-22-16-30-17-39-22)25(23)29(38)36(26)21-9-4-3-5-10-21/h5-13,16-18,20H,1-4H3,(H,34,40);4-12,15-19,21,34H,1H2,2-3H3;3-11,14-17,19H,1-2H3,(H,32,37)/t20-;21-;19-/m000/s1.

What are the key properties of N-[(1S)-1-[5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-2-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]quinazolin-4-one?

N-[(1S)-1-[5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-2-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]quinazolin-4-one has a molecular weight of 1586.78 g/mol, XLogP of 11.64, 13 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-2-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]quinazolin-4-one is sourced from PubChem (CID 157158467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).