N-[(1S)-1-[5-(2-cyclohexylethynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(2-methyl-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
C93H76N20O7 — CID 158487505
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[(1S)-1-[5-(2-cyclohexylethynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(2-methyl-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ncccc1C#Cc1cccc2nc([C@H](C)NC(=O)c3c(C)nn4cccnc34)n(-c3ccccc3)c(=O)c12.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1nc2cccc(C#CC3CCCCC3)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1nc2cccc(C#Cc3cocn3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C32H25N7O2.C32H30N6O2.C29H21N7O3/c1-20-23(11-8-17-33-20)15-16-24-10-7-14-26-28(24)32(41)39(25-12-5-4-6-13-25)29(36-26)22(3)35-31(40)27-21(2)37-38-19-9-18-34-30(27)38;1-21-27(30-33-19-10-20-37(30)36-21)31(39)34-22(2)29-35-26-16-9-13-24(18-17-23-11-5-3-6-12-23)28(26)32(40)38(29)25-14-7-4-8-15-25;1-18-24(27-30-14-7-15-35(27)34-18)28(37)32-19(2)26-33-23-11-6-8-20(12-13-21-16-39-17-31-21)25(23)29(38)36(26)22-9-4-3-5-10-22/h4-14,17-19,22H,1-3H3,(H,35,40);4,7-10,13-16,19-20,22-23H,3,5-6,11-12H2,1-2H3,(H,34,39);3-11,14-17,19H,1-2H3,(H,32,37)/t2*22-;19-/m000/s1
InChIKeyHIGWNGVLNGLTAZ-SRPWJSIESA-N
MW1585.76 g/mol
LogP13.11
Rot. Bonds12
About N-[(1S)-1-[5-(2-cyclohexylethynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(2-methyl-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
N-[(1S)-1-[5-(2-cyclohexylethynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(2-methyl-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 158487505) has the molecular formula C93H76N20O7 and a molecular weight of 1585.76 g/mol. Its IUPAC name is N-[(1S)-1-[5-(2-cyclohexylethynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(2-methyl-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
Molecular Properties
| Compound Name | N-[(1S)-1-[5-(2-cyclohexylethynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(2-methyl-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide |
|---|---|
| PubChem CID | 158487505 |
| Molecular Formula | C93H76N20O7 |
| Molecular Weight | 1585.76 g/mol |
| Exact Mass | 1584.62 |
| IUPAC Name | N-[(1S)-1-[5-(2-cyclohexylethynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(2-methyl-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide |
| SMILES | Cc1ncccc1C#Cc1cccc2nc([C@H](C)NC(=O)c3c(C)nn4cccnc34)n(-c3ccccc3)c(=O)c12.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1nc2cccc(C#CC3CCCCC3)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1nc2cccc(C#Cc3cocn3)c2c(=O)n1-c1ccccc1 |
| InChI | InChI=1S/C32H25N7O2.C32H30N6O2.C29H21N7O3/c1-20-23(11-8-17-33-20)15-16-24-10-7-14-26-28(24)32(41)39(25-12-5-4-6-13-25)29(36-26)22(3)35-31(40)27-21(2)37-38-19-9-18-34-30(27)38;1-21-27(30-33-19-10-20-37(30)36-21)31(39)34-22(2)29-35-26-16-9-13-24(18-17-23-11-5-3-6-12-23)28(26)32(40)38(29)25-14-7-4-8-15-25;1-18-24(27-30-14-7-15-35(27)34-18)28(37)32-19(2)26-33-23-11-6-8-20(12-13-21-16-39-17-31-21)25(23)29(38)36(26)22-9-4-3-5-10-22/h4-14,17-19,22H,1-3H3,(H,35,40);4,7-10,13-16,19-20,22-23H,3,5-6,11-12H2,1-2H3,(H,34,39);3-11,14-17,19H,1-2H3,(H,32,37)/t2*22-;19-/m000/s1 |
| InChIKey | HIGWNGVLNGLTAZ-SRPWJSIESA-N |
| XLogP | 13.11 |
| TPSA | 321.46 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 120 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1585.76 |
| LogP ≤ 5 | 13.11 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 24 |
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-cyclohexylethynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(2-methyl-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-[5-(2-cyclohexylethynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(2-methyl-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 158487505) is N-[(1S)-1-[5-(2-cyclohexylethynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(2-methyl-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[5-(2-cyclohexylethynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(2-methyl-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[5-(2-cyclohexylethynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(2-methyl-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ncccc1C#Cc1cccc2nc([C@H](C)NC(=O)c3c(C)nn4cccnc34)n(-c3ccccc3)c(=O)c12.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1nc2cccc(C#CC3CCCCC3)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1nc2cccc(C#Cc3cocn3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N-[(1S)-1-[5-(2-cyclohexylethynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(2-methyl-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is HIGWNGVLNGLTAZ-SRPWJSIESA-N. The full InChI is InChI=1S/C32H25N7O2.C32H30N6O2.C29H21N7O3/c1-20-23(11-8-17-33-20)15-16-24-10-7-14-26-28(24)32(41)39(25-12-5-4-6-13-25)29(36-26)22(3)35-31(40)27-21(2)37-38-19-9-18-34-30(27)38;1-21-27(30-33-19-10-20-37(30)36-21)31(39)34-22(2)29-35-26-16-9-13-24(18-17-23-11-5-3-6-12-23)28(26)32(40)38(29)25-14-7-4-8-15-25;1-18-24(27-30-14-7-15-35(27)34-18)28(37)32-19(2)26-33-23-11-6-8-20(12-13-21-16-39-17-31-21)25(23)29(38)36(26)22-9-4-3-5-10-22/h4-14,17-19,22H,1-3H3,(H,35,40);4,7-10,13-16,19-20,22-23H,3,5-6,11-12H2,1-2H3,(H,34,39);3-11,14-17,19H,1-2H3,(H,32,37)/t2*22-;19-/m000/s1.
What are the key properties of N-[(1S)-1-[5-(2-cyclohexylethynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(2-methyl-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1S)-1-[5-(2-cyclohexylethynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(2-methyl-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 1585.76 g/mol, XLogP of 13.11, 12 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-(2-cyclohexylethynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(2-methyl-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 158487505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158487505 — identifiers, structure, computed properties (public domain)
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