N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;6-(1,1-difluoroethyl)-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;methane;3-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide
C96H88Cl2F2N22O5 — CID 157060273
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;6-(1,1-difluoroethyl)-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;methane;3-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide
SMILESC.C#Cc1cccc(C(=O)Nc2cc(Cl)cc(N(C)c3cncnc3)c2)c1.CN(c1cncnc1)c1cccc(NC(=O)c2cccc(C(C)(F)F)n2)c1.Cc1cccc(C(=O)Nc2cc(Cl)cc(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cccc(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cccc(N(C)c3cncnc3)c2)n1
InChIInChI=1S/C20H15ClN4O.C19H17ClN4O.C19H17F2N5O.C19H18N4O.C18H17N5O.CH4/c1-3-14-5-4-6-15(7-14)20(26)24-17-8-16(21)9-18(10-17)25(2)19-11-22-13-23-12-19;1-13-4-3-5-14(6-13)19(25)23-16-7-15(20)8-17(9-16)24(2)18-10-21-12-22-11-18;1-19(20,21)17-8-4-7-16(25-17)18(27)24-13-5-3-6-14(9-13)26(2)15-10-22-12-23-11-15;1-14-5-3-6-15(9-14)19(24)22-16-7-4-8-17(10-16)23(2)18-11-20-13-21-12-18;1-13-5-3-8-17(21-13)18(24)22-14-6-4-7-15(9-14)23(2)16-10-19-12-20-11-16;/h1,4-13H,2H3,(H,24,26);3-12H,1-2H3,(H,23,25);3-12H,1-2H3,(H,24,27);3-13H,1-2H3,(H,22,24);3-12H,1-2H3,(H,22,24);1H4
InChIKeyABGFOGQNBSEESP-UHFFFAOYSA-N
MW1738.81 g/mol
LogP20.24
Rot. Bonds21
About N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;6-(1,1-difluoroethyl)-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;methane;3-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide
N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;6-(1,1-difluoroethyl)-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;methane;3-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide (PubChem CID 157060273) has the molecular formula C96H88Cl2F2N22O5 and a molecular weight of 1738.81 g/mol. Its IUPAC name is N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;6-(1,1-difluoroethyl)-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;methane;3-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide.
Molecular Properties
| Compound Name | N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;6-(1,1-difluoroethyl)-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;methane;3-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide |
|---|---|
| PubChem CID | 157060273 |
| Molecular Formula | C96H88Cl2F2N22O5 |
| Molecular Weight | 1738.81 g/mol |
| Exact Mass | 1736.67 |
| IUPAC Name | N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;6-(1,1-difluoroethyl)-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;methane;3-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide |
| SMILES | C.C#Cc1cccc(C(=O)Nc2cc(Cl)cc(N(C)c3cncnc3)c2)c1.CN(c1cncnc1)c1cccc(NC(=O)c2cccc(C(C)(F)F)n2)c1.Cc1cccc(C(=O)Nc2cc(Cl)cc(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cccc(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cccc(N(C)c3cncnc3)c2)n1 |
| InChI | InChI=1S/C20H15ClN4O.C19H17ClN4O.C19H17F2N5O.C19H18N4O.C18H17N5O.CH4/c1-3-14-5-4-6-15(7-14)20(26)24-17-8-16(21)9-18(10-17)25(2)19-11-22-13-23-12-19;1-13-4-3-5-14(6-13)19(25)23-16-7-15(20)8-17(9-16)24(2)18-10-21-12-22-11-18;1-19(20,21)17-8-4-7-16(25-17)18(27)24-13-5-3-6-14(9-13)26(2)15-10-22-12-23-11-15;1-14-5-3-6-15(9-14)19(24)22-16-7-4-8-17(10-16)23(2)18-11-20-13-21-12-18;1-13-5-3-8-17(21-13)18(24)22-14-6-4-7-15(9-14)23(2)16-10-19-12-20-11-16;/h1,4-13H,2H3,(H,24,26);3-12H,1-2H3,(H,23,25);3-12H,1-2H3,(H,24,27);3-13H,1-2H3,(H,22,24);3-12H,1-2H3,(H,22,24);1H4 |
| InChIKey | ABGFOGQNBSEESP-UHFFFAOYSA-N |
| XLogP | 20.24 |
| TPSA | 316.38 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 127 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1738.81 |
| LogP ≤ 5 | 20.24 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 22 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;6-(1,1-difluoroethyl)-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;methane;3-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide?
The IUPAC name of N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;6-(1,1-difluoroethyl)-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;methane;3-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide (CID 157060273) is N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;6-(1,1-difluoroethyl)-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;methane;3-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;6-(1,1-difluoroethyl)-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;methane;3-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;6-(1,1-difluoroethyl)-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;methane;3-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide is C.C#Cc1cccc(C(=O)Nc2cc(Cl)cc(N(C)c3cncnc3)c2)c1.CN(c1cncnc1)c1cccc(NC(=O)c2cccc(C(C)(F)F)n2)c1.Cc1cccc(C(=O)Nc2cc(Cl)cc(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cccc(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cccc(N(C)c3cncnc3)c2)n1.
What is the InChIKey of N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;6-(1,1-difluoroethyl)-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;methane;3-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide?
The InChIKey is ABGFOGQNBSEESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O.C19H17ClN4O.C19H17F2N5O.C19H18N4O.C18H17N5O.CH4/c1-3-14-5-4-6-15(7-14)20(26)24-17-8-16(21)9-18(10-17)25(2)19-11-22-13-23-12-19;1-13-4-3-5-14(6-13)19(25)23-16-7-15(20)8-17(9-16)24(2)18-10-21-12-22-11-18;1-19(20,21)17-8-4-7-16(25-17)18(27)24-13-5-3-6-14(9-13)26(2)15-10-22-12-23-11-15;1-14-5-3-6-15(9-14)19(24)22-16-7-4-8-17(10-16)23(2)18-11-20-13-21-12-18;1-13-5-3-8-17(21-13)18(24)22-14-6-4-7-15(9-14)23(2)16-10-19-12-20-11-16;/h1,4-13H,2H3,(H,24,26);3-12H,1-2H3,(H,23,25);3-12H,1-2H3,(H,24,27);3-13H,1-2H3,(H,22,24);3-12H,1-2H3,(H,22,24);1H4.
What are the key properties of N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;6-(1,1-difluoroethyl)-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;methane;3-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide?
N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;6-(1,1-difluoroethyl)-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;methane;3-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide has a molecular weight of 1738.81 g/mol, XLogP of 20.24, 21 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;6-(1,1-difluoroethyl)-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;methane;3-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 157060273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157060273 — identifiers, structure, computed properties (public domain)
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