N-[(1S)-1-[5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1H-pyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C90H70N22O6S2 — CID 158997689

About N-[(1S)-1-[5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1H-pyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(1S)-1-[5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1H-pyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 158997689) has the molecular formula C90H70N22O6S2 and a molecular weight of 1619.83 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1H-pyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1H-pyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 158997689
• Molecular Formula: C90H70N22O6S2
• Molecular Weight: 1619.83 g/mol
• Exact Mass: 1618.53
• IUPAC Name: N-[(1S)-1-[5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1H-pyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nc(C)c(C#Cc2cccc3nc([C@H](C)NC(=O)c4c(C)nn5cccnc45)n(-c4ccccc4)c(=O)c23)s1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1nc2cccc(C#Cc3cn[nH]c3)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1nc2cccc(C#Cc3ncsc3C)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C31H25N7O2S.C30H23N7O2S.C29H22N8O2/c1-18-25(41-21(4)33-18)15-14-22-10-8-13-24-27(22)31(40)38(23-11-6-5-7-12-23)28(35-24)20(3)34-30(39)26-19(2)36-37-17-9-16-32-29(26)37;1-18-25(28-31-15-8-16-36(28)35-18)29(38)33-19(2)27-34-24-12-7-9-21(13-14-23-20(3)40-17-32-23)26(24)30(39)37(27)22-10-5-4-6-11-22;1-18-24(27-30-14-7-15-36(27)35-18)28(38)33-19(2)26-34-23-11-6-8-21(13-12-20-16-31-32-17-20)25(23)29(39)37(26)22-9-4-3-5-10-22/h5-13,16-17,20H,1-4H3,(H,34,39);4-12,15-17,19H,1-3H3,(H,33,38);3-11,14-17,19H,1-2H3,(H,31,32)(H,33,38)/t20-;2*19-/m000/s1
• InChIKey: JQYGRZQOMXSAFG-APXGZZHFSA-N
• XLogP: 12.44
• TPSA: 337.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 12
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1619.83
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

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-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1H-pyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[(1S)-1-[5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1H-pyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 158997689) is N-[(1S)-1-[5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1H-pyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for N-[(1S)-1-[5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1H-pyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nc(C)c(C#Cc2cccc3nc([C@H](C)NC(=O)c4c(C)nn5cccnc45)n(-c4ccccc4)c(=O)c23)s1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1nc2cccc(C#Cc3cn[nH]c3)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1nc2cccc(C#Cc3ncsc3C)c2c(=O)n1-c1ccccc1.

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

The InChIKey is JQYGRZQOMXSAFG-APXGZZHFSA-N. The full InChI is InChI=1S/C31H25N7O2S.C30H23N7O2S.C29H22N8O2/c1-18-25(41-21(4)33-18)15-14-22-10-8-13-24-27(22)31(40)38(23-11-6-5-7-12-23)28(35-24)20(3)34-30(39)26-19(2)36-37-17-9-16-32-29(26)37;1-18-25(28-31-15-8-16-36(28)35-18)29(38)33-19(2)27-34-24-12-7-9-21(13-14-23-20(3)40-17-32-23)26(24)30(39)37(27)22-10-5-4-6-11-22;1-18-24(27-30-14-7-15-36(27)35-18)28(38)33-19(2)26-34-23-11-6-8-21(13-12-20-16-31-32-17-20)25(23)29(39)37(26)22-9-4-3-5-10-22/h5-13,16-17,20H,1-4H3,(H,34,39);4-12,15-17,19H,1-3H3,(H,33,38);3-11,14-17,19H,1-2H3,(H,31,32)(H,33,38)/t20-;2*19-/m000/s1.

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

N-[(1S)-1-[5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1H-pyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 1619.83 g/mol, XLogP of 12.44, 12 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1H-pyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 158997689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).