6-(6-amino-3-fluoro-2-pyridinyl)-2-N-(3,3-difluorocyclopentyl)-4-N-(3,5-difluorophenyl)-1,3,5-triazine-2,4-diamine;2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine;2-N,4-N-bis(3,3-difluorocyclopentyl)-6-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]-1,3,5-triazine-2,4-diamine;6-(6-chloropyrazin-2-yl)-2-N,4-N-bis(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2,4-diamine;6-(6-chloro-2-pyridinyl)-2-N,4-N-bis(2,2-difluorocyclopentyl)-1,3,5-triazine-2,4-diamine
C85H82Cl2F28N32S — CID 159212219
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-(6-amino-3-fluoro-2-pyridinyl)-2-N-(3,3-difluorocyclopentyl)-4-N-(3,5-difluorophenyl)-1,3,5-triazine-2,4-diamine;2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine;2-N,4-N-bis(3,3-difluorocyclopentyl)-6-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]-1,3,5-triazine-2,4-diamine;6-(6-chloropyrazin-2-yl)-2-N,4-N-bis(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2,4-diamine;6-(6-chloro-2-pyridinyl)-2-N,4-N-bis(2,2-difluorocyclopentyl)-1,3,5-triazine-2,4-diamine
SMILESCC(F)(F)c1nc(-c2nc(NC3CCC(F)(F)C3)nc(NC3CCC(F)(F)C3)n2)cs1.CC(Nc1nc(NC(C)C(F)(F)F)nc(-c2cncc(Cl)n2)n1)C(F)(F)F.FC1(F)CC(Nc2nc(NC3CC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1.FC1(F)CCCC1Nc1nc(NC2CCCC2(F)F)nc(-c2cccc(Cl)n2)n1.Nc1ccc(F)c(-c2nc(Nc3cc(F)cc(F)c3)nc(NC3CCC(F)(F)C3)n2)n1
InChIInChI=1S/C19H16F5N7.C18H19ClF4N6.C18H20F6N6S.C17H15F7N6.C13H12ClF6N7/c20-9-5-10(21)7-12(6-9)27-18-30-16(15-13(22)1-2-14(25)28-15)29-17(31-18)26-11-3-4-19(23,24)8-11;19-13-7-1-4-10(24-13)14-27-15(25-11-5-2-8-17(11,20)21)29-16(28-14)26-12-6-3-9-18(12,22)23;1-16(19,20)13-27-11(8-31-13)12-28-14(25-9-2-4-17(21,22)6-9)30-15(29-12)26-10-3-5-18(23,24)7-10;18-15(19)4-8(5-15)25-13-28-12(10-2-1-3-11(27-10)17(22,23)24)29-14(30-13)26-9-6-16(20,21)7-9;1-5(12(15,16)17)22-10-25-9(7-3-21-4-8(14)24-7)26-11(27-10)23-6(2)13(18,19)20/h1-2,5-7,11H,3-4,8H2,(H2,25,28)(H2,26,27,29,30,31);1,4,7,11-12H,2-3,5-6,8-9H2,(H2,25,26,27,28,29);8-10H,2-7H2,1H3,(H2,25,26,28,29,30);1-3,8-9H,4-7H2,(H2,25,26,28,29,30);3-6H,1-2H3,(H2,22,23,25,26,27)
InChIKeyKQPZNXOKRDDSRP-UHFFFAOYSA-N
MW2186.73 g/mol
LogP22.45
Rot. Bonds26
About 6-(6-amino-3-fluoro-2-pyridinyl)-2-N-(3,3-difluorocyclopentyl)-4-N-(3,5-difluorophenyl)-1,3,5-triazine-2,4-diamine;2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine;2-N,4-N-bis(3,3-difluorocyclopentyl)-6-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]-1,3,5-triazine-2,4-diamine;6-(6-chloropyrazin-2-yl)-2-N,4-N-bis(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2,4-diamine;6-(6-chloro-2-pyridinyl)-2-N,4-N-bis(2,2-difluorocyclopentyl)-1,3,5-triazine-2,4-diamine
6-(6-amino-3-fluoro-2-pyridinyl)-2-N-(3,3-difluorocyclopentyl)-4-N-(3,5-difluorophenyl)-1,3,5-triazine-2,4-diamine;2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine;2-N,4-N-bis(3,3-difluorocyclopentyl)-6-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]-1,3,5-triazine-2,4-diamine;6-(6-chloropyrazin-2-yl)-2-N,4-N-bis(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2,4-diamine;6-(6-chloro-2-pyridinyl)-2-N,4-N-bis(2,2-difluorocyclopentyl)-1,3,5-triazine-2,4-diamine (PubChem CID 159212219) has the molecular formula C85H82Cl2F28N32S and a molecular weight of 2186.73 g/mol. Its IUPAC name is 6-(6-amino-3-fluoro-2-pyridinyl)-2-N-(3,3-difluorocyclopentyl)-4-N-(3,5-difluorophenyl)-1,3,5-triazine-2,4-diamine;2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine;2-N,4-N-bis(3,3-difluorocyclopentyl)-6-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]-1,3,5-triazine-2,4-diamine;6-(6-chloropyrazin-2-yl)-2-N,4-N-bis(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2,4-diamine;6-(6-chloro-2-pyridinyl)-2-N,4-N-bis(2,2-difluorocyclopentyl)-1,3,5-triazine-2,4-diamine.
Molecular Properties
| Compound Name | 6-(6-amino-3-fluoro-2-pyridinyl)-2-N-(3,3-difluorocyclopentyl)-4-N-(3,5-difluorophenyl)-1,3,5-triazine-2,4-diamine;2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine;2-N,4-N-bis(3,3-difluorocyclopentyl)-6-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]-1,3,5-triazine-2,4-diamine;6-(6-chloropyrazin-2-yl)-2-N,4-N-bis(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2,4-diamine;6-(6-chloro-2-pyridinyl)-2-N,4-N-bis(2,2-difluorocyclopentyl)-1,3,5-triazine-2,4-diamine |
|---|---|
| PubChem CID | 159212219 |
| Molecular Formula | C85H82Cl2F28N32S |
| Molecular Weight | 2186.73 g/mol |
| Exact Mass | 2184.61 |
| IUPAC Name | 6-(6-amino-3-fluoro-2-pyridinyl)-2-N-(3,3-difluorocyclopentyl)-4-N-(3,5-difluorophenyl)-1,3,5-triazine-2,4-diamine;2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine;2-N,4-N-bis(3,3-difluorocyclopentyl)-6-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]-1,3,5-triazine-2,4-diamine;6-(6-chloropyrazin-2-yl)-2-N,4-N-bis(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2,4-diamine;6-(6-chloro-2-pyridinyl)-2-N,4-N-bis(2,2-difluorocyclopentyl)-1,3,5-triazine-2,4-diamine |
| SMILES | CC(F)(F)c1nc(-c2nc(NC3CCC(F)(F)C3)nc(NC3CCC(F)(F)C3)n2)cs1.CC(Nc1nc(NC(C)C(F)(F)F)nc(-c2cncc(Cl)n2)n1)C(F)(F)F.FC1(F)CC(Nc2nc(NC3CC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1.FC1(F)CCCC1Nc1nc(NC2CCCC2(F)F)nc(-c2cccc(Cl)n2)n1.Nc1ccc(F)c(-c2nc(Nc3cc(F)cc(F)c3)nc(NC3CCC(F)(F)C3)n2)n1 |
| InChI | InChI=1S/C19H16F5N7.C18H19ClF4N6.C18H20F6N6S.C17H15F7N6.C13H12ClF6N7/c20-9-5-10(21)7-12(6-9)27-18-30-16(15-13(22)1-2-14(25)28-15)29-17(31-18)26-11-3-4-19(23,24)8-11;19-13-7-1-4-10(24-13)14-27-15(25-11-5-2-8-17(11,20)21)29-16(28-14)26-12-6-3-9-18(12,22)23;1-16(19,20)13-27-11(8-31-13)12-28-14(25-9-2-4-17(21,22)6-9)30-15(29-12)26-10-3-5-18(23,24)7-10;18-15(19)4-8(5-15)25-13-28-12(10-2-1-3-11(27-10)17(22,23)24)29-14(30-13)26-9-6-16(20,21)7-9;1-5(12(15,16)17)22-10-25-9(7-3-21-4-8(14)24-7)26-11(27-10)23-6(2)13(18,19)20/h1-2,5-7,11H,3-4,8H2,(H2,25,28)(H2,26,27,29,30,31);1,4,7,11-12H,2-3,5-6,8-9H2,(H2,25,26,27,28,29);8-10H,2-7H2,1H3,(H2,25,26,28,29,30);1-3,8-9H,4-7H2,(H2,25,26,28,29,30);3-6H,1-2H3,(H2,22,23,25,26,27) |
| InChIKey | KQPZNXOKRDDSRP-UHFFFAOYSA-N |
| XLogP | 22.45 |
| TPSA | 417.01 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 148 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2186.73 |
| LogP ≤ 5 | 22.45 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 33 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 6-(6-amino-3-fluoro-2-pyridinyl)-2-N-(3,3-difluorocyclopentyl)-4-N-(3,5-difluorophenyl)-1,3,5-triazine-2,4-diamine;2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine;2-N,4-N-bis(3,3-difluorocyclopentyl)-6-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]-1,3,5-triazine-2,4-diamine;6-(6-chloropyrazin-2-yl)-2-N,4-N-bis(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2,4-diamine;6-(6-chloro-2-pyridinyl)-2-N,4-N-bis(2,2-difluorocyclopentyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(6-amino-3-fluoro-2-pyridinyl)-2-N-(3,3-difluorocyclopentyl)-4-N-(3,5-difluorophenyl)-1,3,5-triazine-2,4-diamine;2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine;2-N,4-N-bis(3,3-difluorocyclopentyl)-6-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]-1,3,5-triazine-2,4-diamine;6-(6-chloropyrazin-2-yl)-2-N,4-N-bis(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2,4-diamine;6-(6-chloro-2-pyridinyl)-2-N,4-N-bis(2,2-difluorocyclopentyl)-1,3,5-triazine-2,4-diamine (CID 159212219) is 6-(6-amino-3-fluoro-2-pyridinyl)-2-N-(3,3-difluorocyclopentyl)-4-N-(3,5-difluorophenyl)-1,3,5-triazine-2,4-diamine;2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine;2-N,4-N-bis(3,3-difluorocyclopentyl)-6-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]-1,3,5-triazine-2,4-diamine;6-(6-chloropyrazin-2-yl)-2-N,4-N-bis(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2,4-diamine;6-(6-chloro-2-pyridinyl)-2-N,4-N-bis(2,2-difluorocyclopentyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(6-amino-3-fluoro-2-pyridinyl)-2-N-(3,3-difluorocyclopentyl)-4-N-(3,5-difluorophenyl)-1,3,5-triazine-2,4-diamine;2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine;2-N,4-N-bis(3,3-difluorocyclopentyl)-6-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]-1,3,5-triazine-2,4-diamine;6-(6-chloropyrazin-2-yl)-2-N,4-N-bis(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2,4-diamine;6-(6-chloro-2-pyridinyl)-2-N,4-N-bis(2,2-difluorocyclopentyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(6-amino-3-fluoro-2-pyridinyl)-2-N-(3,3-difluorocyclopentyl)-4-N-(3,5-difluorophenyl)-1,3,5-triazine-2,4-diamine;2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine;2-N,4-N-bis(3,3-difluorocyclopentyl)-6-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]-1,3,5-triazine-2,4-diamine;6-(6-chloropyrazin-2-yl)-2-N,4-N-bis(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2,4-diamine;6-(6-chloro-2-pyridinyl)-2-N,4-N-bis(2,2-difluorocyclopentyl)-1,3,5-triazine-2,4-diamine is CC(F)(F)c1nc(-c2nc(NC3CCC(F)(F)C3)nc(NC3CCC(F)(F)C3)n2)cs1.CC(Nc1nc(NC(C)C(F)(F)F)nc(-c2cncc(Cl)n2)n1)C(F)(F)F.FC1(F)CC(Nc2nc(NC3CC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1.FC1(F)CCCC1Nc1nc(NC2CCCC2(F)F)nc(-c2cccc(Cl)n2)n1.Nc1ccc(F)c(-c2nc(Nc3cc(F)cc(F)c3)nc(NC3CCC(F)(F)C3)n2)n1.
What is the InChIKey of 6-(6-amino-3-fluoro-2-pyridinyl)-2-N-(3,3-difluorocyclopentyl)-4-N-(3,5-difluorophenyl)-1,3,5-triazine-2,4-diamine;2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine;2-N,4-N-bis(3,3-difluorocyclopentyl)-6-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]-1,3,5-triazine-2,4-diamine;6-(6-chloropyrazin-2-yl)-2-N,4-N-bis(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2,4-diamine;6-(6-chloro-2-pyridinyl)-2-N,4-N-bis(2,2-difluorocyclopentyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is KQPZNXOKRDDSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F5N7.C18H19ClF4N6.C18H20F6N6S.C17H15F7N6.C13H12ClF6N7/c20-9-5-10(21)7-12(6-9)27-18-30-16(15-13(22)1-2-14(25)28-15)29-17(31-18)26-11-3-4-19(23,24)8-11;19-13-7-1-4-10(24-13)14-27-15(25-11-5-2-8-17(11,20)21)29-16(28-14)26-12-6-3-9-18(12,22)23;1-16(19,20)13-27-11(8-31-13)12-28-14(25-9-2-4-17(21,22)6-9)30-15(29-12)26-10-3-5-18(23,24)7-10;18-15(19)4-8(5-15)25-13-28-12(10-2-1-3-11(27-10)17(22,23)24)29-14(30-13)26-9-6-16(20,21)7-9;1-5(12(15,16)17)22-10-25-9(7-3-21-4-8(14)24-7)26-11(27-10)23-6(2)13(18,19)20/h1-2,5-7,11H,3-4,8H2,(H2,25,28)(H2,26,27,29,30,31);1,4,7,11-12H,2-3,5-6,8-9H2,(H2,25,26,27,28,29);8-10H,2-7H2,1H3,(H2,25,26,28,29,30);1-3,8-9H,4-7H2,(H2,25,26,28,29,30);3-6H,1-2H3,(H2,22,23,25,26,27).
What are the key properties of 6-(6-amino-3-fluoro-2-pyridinyl)-2-N-(3,3-difluorocyclopentyl)-4-N-(3,5-difluorophenyl)-1,3,5-triazine-2,4-diamine;2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine;2-N,4-N-bis(3,3-difluorocyclopentyl)-6-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]-1,3,5-triazine-2,4-diamine;6-(6-chloropyrazin-2-yl)-2-N,4-N-bis(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2,4-diamine;6-(6-chloro-2-pyridinyl)-2-N,4-N-bis(2,2-difluorocyclopentyl)-1,3,5-triazine-2,4-diamine?
6-(6-amino-3-fluoro-2-pyridinyl)-2-N-(3,3-difluorocyclopentyl)-4-N-(3,5-difluorophenyl)-1,3,5-triazine-2,4-diamine;2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine;2-N,4-N-bis(3,3-difluorocyclopentyl)-6-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]-1,3,5-triazine-2,4-diamine;6-(6-chloropyrazin-2-yl)-2-N,4-N-bis(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2,4-diamine;6-(6-chloro-2-pyridinyl)-2-N,4-N-bis(2,2-difluorocyclopentyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 2186.73 g/mol, XLogP of 22.45, 26 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-amino-3-fluoro-2-pyridinyl)-2-N-(3,3-difluorocyclopentyl)-4-N-(3,5-difluorophenyl)-1,3,5-triazine-2,4-diamine;2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine;2-N,4-N-bis(3,3-difluorocyclopentyl)-6-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]-1,3,5-triazine-2,4-diamine;6-(6-chloropyrazin-2-yl)-2-N,4-N-bis(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2,4-diamine;6-(6-chloro-2-pyridinyl)-2-N,4-N-bis(2,2-difluorocyclopentyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 159212219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
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