2-methyl-N-[(1S)-1-[5-[2-(4-methyl-1,3-thiazol-2-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-(1,3-thiazol-2-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-(3,3,3-trifluoroprop-1-ynyl)quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C86H63F3N20O6S2 — CID 158369455

About 2-methyl-N-[(1S)-1-[5-[2-(4-methyl-1,3-thiazol-2-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-(1,3-thiazol-2-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-(3,3,3-trifluoroprop-1-ynyl)quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-methyl-N-[(1S)-1-[5-[2-(4-methyl-1,3-thiazol-2-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-(1,3-thiazol-2-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-(3,3,3-trifluoroprop-1-ynyl)quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 158369455) has the molecular formula C86H63F3N20O6S2 and a molecular weight of 1593.71 g/mol. Its IUPAC name is 2-methyl-N-[(1S)-1-[5-[2-(4-methyl-1,3-thiazol-2-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-(1,3-thiazol-2-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-(3,3,3-trifluoroprop-1-ynyl)quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[(1S)-1-[5-[2-(4-methyl-1,3-thiazol-2-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-(1,3-thiazol-2-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-(3,3,3-trifluoroprop-1-ynyl)quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 158369455
• Molecular Formula: C86H63F3N20O6S2
• Molecular Weight: 1593.71 g/mol
• Exact Mass: 1592.46
• IUPAC Name: 2-methyl-N-[(1S)-1-[5-[2-(4-methyl-1,3-thiazol-2-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-(1,3-thiazol-2-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-(3,3,3-trifluoroprop-1-ynyl)quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1csc(C#Cc2cccc3nc([C@H](C)NC(=O)c4c(C)nn5cccnc45)n(-c4ccccc4)c(=O)c23)n1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1nc2cccc(C#CC(F)(F)F)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1nc2cccc(C#Cc3nccs3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C30H23N7O2S.C29H21N7O2S.C27H19F3N6O2/c1-18-17-40-24(32-18)14-13-21-9-7-12-23-26(21)30(39)37(22-10-5-4-6-11-22)27(34-23)20(3)33-29(38)25-19(2)35-36-16-8-15-31-28(25)36;1-18-24(27-31-14-7-16-35(27)34-18)28(37)32-19(2)26-33-22-11-6-8-20(12-13-23-30-15-17-39-23)25(22)29(38)36(26)21-9-4-3-5-10-21;1-16-21(24-31-14-7-15-35(24)34-16)25(37)32-17(2)23-33-20-11-6-8-18(12-13-27(28,29)30)22(20)26(38)36(23)19-9-4-3-5-10-19/h4-12,15-17,20H,1-3H3,(H,33,38);3-11,14-17,19H,1-2H3,(H,32,37);3-11,14-15,17H,1-2H3,(H,32,37)/t20-;19-;17-/m000/s1
• InChIKey: GUKYYRRHZLEPGK-IPMBJGBTSA-N
• XLogP: 12.62
• TPSA: 308.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 12
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1593.71
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1S)-1-[5-[2-(4-methyl-1,3-thiazol-2-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-(1,3-thiazol-2-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-(3,3,3-trifluoroprop-1-ynyl)quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-methyl-N-[(1S)-1-[5-[2-(4-methyl-1,3-thiazol-2-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-(1,3-thiazol-2-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-(3,3,3-trifluoroprop-1-ynyl)quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 158369455) is 2-methyl-N-[(1S)-1-[5-[2-(4-methyl-1,3-thiazol-2-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-(1,3-thiazol-2-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-(3,3,3-trifluoroprop-1-ynyl)quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 2-methyl-N-[(1S)-1-[5-[2-(4-methyl-1,3-thiazol-2-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-(1,3-thiazol-2-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-(3,3,3-trifluoroprop-1-ynyl)quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1csc(C#Cc2cccc3nc([C@H](C)NC(=O)c4c(C)nn5cccnc45)n(-c4ccccc4)c(=O)c23)n1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1nc2cccc(C#CC(F)(F)F)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1nc2cccc(C#Cc3nccs3)c2c(=O)n1-c1ccccc1.

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

The InChIKey is GUKYYRRHZLEPGK-IPMBJGBTSA-N. The full InChI is InChI=1S/C30H23N7O2S.C29H21N7O2S.C27H19F3N6O2/c1-18-17-40-24(32-18)14-13-21-9-7-12-23-26(21)30(39)37(22-10-5-4-6-11-22)27(34-23)20(3)33-29(38)25-19(2)35-36-16-8-15-31-28(25)36;1-18-24(27-31-14-7-16-35(27)34-18)28(37)32-19(2)26-33-22-11-6-8-20(12-13-23-30-15-17-39-23)25(22)29(38)36(26)21-9-4-3-5-10-21;1-16-21(24-31-14-7-15-35(24)34-16)25(37)32-17(2)23-33-20-11-6-8-18(12-13-27(28,29)30)22(20)26(38)36(23)19-9-4-3-5-10-19/h4-12,15-17,20H,1-3H3,(H,33,38);3-11,14-17,19H,1-2H3,(H,32,37);3-11,14-15,17H,1-2H3,(H,32,37)/t20-;19-;17-/m000/s1.

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

2-methyl-N-[(1S)-1-[5-[2-(4-methyl-1,3-thiazol-2-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-(1,3-thiazol-2-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-(3,3,3-trifluoroprop-1-ynyl)quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 1593.71 g/mol, XLogP of 12.62, 12 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(1S)-1-[5-[2-(4-methyl-1,3-thiazol-2-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-(1,3-thiazol-2-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-(3,3,3-trifluoroprop-1-ynyl)quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 158369455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).