(4R)-5-cyclopentyl-4-ethyl-N-[2-fluoro-4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-amine;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-(3,3-difluorocyclobutyl)-3-methoxybenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-ethyl-3-fluorobenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-ethyl-3-methoxybenzamide
C94H108F7N31O5 — CID 158885617
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(4R)-5-cyclopentyl-4-ethyl-N-[2-fluoro-4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-amine;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-(3,3-difluorocyclobutyl)-3-methoxybenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-ethyl-3-fluorobenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-ethyl-3-methoxybenzamide
SMILESCCNC(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)[C@H](CC)c2nncn2-3)c(F)c1.CCNC(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)[C@H](CC)c2nncn2-3)c(OC)c1.CC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)NC4CC(F)(F)C4)cc3OC)nc2N1C1CCCC1.CC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(F)(F)F)cc3F)nc2N1C1CCCC1
InChIInChI=1S/C26H30F2N8O2.C24H30N8O2.C23H27FN8O.C21H21F4N7/c1-3-19-23-34-30-14-35(23)20-13-29-25(33-22(20)36(19)17-6-4-5-7-17)32-18-9-8-15(10-21(18)38-2)24(37)31-16-11-26(27,28)12-16;1-4-18-22-30-27-14-31(22)19-13-26-24(29-21(19)32(18)16-8-6-7-9-16)28-17-11-10-15(12-20(17)34-3)23(33)25-5-2;1-3-18-21-30-27-13-31(21)19-12-26-23(29-20(19)32(18)15-7-5-6-8-15)28-17-10-9-14(11-16(17)24)22(33)25-4-2;1-2-16-19-30-27-11-31(19)17-10-26-20(29-18(17)32(16)13-5-3-4-6-13)28-15-8-7-12(9-14(15)22)21(23,24)25/h8-10,13-14,16-17,19H,3-7,11-12H2,1-2H3,(H,31,37)(H,29,32,33);10-14,16,18H,4-9H2,1-3H3,(H,25,33)(H,26,28,29);9-13,15,18H,3-8H2,1-2H3,(H,25,33)(H,26,28,29);7-11,13,16H,2-6H2,1H3,(H,26,28,29)/t19-;2*18-;16-/m1111/s1
InChIKeyJDPAJFOTAZNJIC-ZFWZCFDSSA-N
MW1885.10 g/mol
LogP17.40
Rot. Bonds24
About (4R)-5-cyclopentyl-4-ethyl-N-[2-fluoro-4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-amine;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-(3,3-difluorocyclobutyl)-3-methoxybenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-ethyl-3-fluorobenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-ethyl-3-methoxybenzamide
(4R)-5-cyclopentyl-4-ethyl-N-[2-fluoro-4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-amine;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-(3,3-difluorocyclobutyl)-3-methoxybenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-ethyl-3-fluorobenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-ethyl-3-methoxybenzamide (PubChem CID 158885617) has the molecular formula C94H108F7N31O5 and a molecular weight of 1885.10 g/mol. Its IUPAC name is (4R)-5-cyclopentyl-4-ethyl-N-[2-fluoro-4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-amine;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-(3,3-difluorocyclobutyl)-3-methoxybenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-ethyl-3-fluorobenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-ethyl-3-methoxybenzamide.
Molecular Properties
| Compound Name | (4R)-5-cyclopentyl-4-ethyl-N-[2-fluoro-4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-amine;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-(3,3-difluorocyclobutyl)-3-methoxybenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-ethyl-3-fluorobenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-ethyl-3-methoxybenzamide |
|---|---|
| PubChem CID | 158885617 |
| Molecular Formula | C94H108F7N31O5 |
| Molecular Weight | 1885.10 g/mol |
| Exact Mass | 1883.90 |
| IUPAC Name | (4R)-5-cyclopentyl-4-ethyl-N-[2-fluoro-4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-amine;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-(3,3-difluorocyclobutyl)-3-methoxybenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-ethyl-3-fluorobenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-ethyl-3-methoxybenzamide |
| SMILES | CCNC(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)[C@H](CC)c2nncn2-3)c(F)c1.CCNC(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)[C@H](CC)c2nncn2-3)c(OC)c1.CC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)NC4CC(F)(F)C4)cc3OC)nc2N1C1CCCC1.CC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(F)(F)F)cc3F)nc2N1C1CCCC1 |
| InChI | InChI=1S/C26H30F2N8O2.C24H30N8O2.C23H27FN8O.C21H21F4N7/c1-3-19-23-34-30-14-35(23)20-13-29-25(33-22(20)36(19)17-6-4-5-7-17)32-18-9-8-15(10-21(18)38-2)24(37)31-16-11-26(27,28)12-16;1-4-18-22-30-27-14-31(22)19-13-26-24(29-21(19)32(18)16-8-6-7-9-16)28-17-11-10-15(12-20(17)34-3)23(33)25-5-2;1-3-18-21-30-27-13-31(21)19-12-26-23(29-20(19)32(18)15-7-5-6-8-15)28-17-10-9-14(11-16(17)24)22(33)25-4-2;1-2-16-19-30-27-11-31(19)17-10-26-20(29-18(17)32(16)13-5-3-4-6-13)28-15-8-7-12(9-14(15)22)21(23,24)25/h8-10,13-14,16-17,19H,3-7,11-12H2,1-2H3,(H,31,37)(H,29,32,33);10-14,16,18H,4-9H2,1-3H3,(H,25,33)(H,26,28,29);9-13,15,18H,3-8H2,1-2H3,(H,25,33)(H,26,28,29);7-11,13,16H,2-6H2,1H3,(H,26,28,29)/t19-;2*18-;16-/m1111/s1 |
| InChIKey | JDPAJFOTAZNJIC-ZFWZCFDSSA-N |
| XLogP | 17.40 |
| TPSA | 392.80 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 137 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1885.10 |
| LogP ≤ 5 | 17.40 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 33 |
Frequently Asked Questions
What is the IUPAC name of (4R)-5-cyclopentyl-4-ethyl-N-[2-fluoro-4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-amine;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-(3,3-difluorocyclobutyl)-3-methoxybenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-ethyl-3-fluorobenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-ethyl-3-methoxybenzamide?
The IUPAC name of (4R)-5-cyclopentyl-4-ethyl-N-[2-fluoro-4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-amine;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-(3,3-difluorocyclobutyl)-3-methoxybenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-ethyl-3-fluorobenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-ethyl-3-methoxybenzamide (CID 158885617) is (4R)-5-cyclopentyl-4-ethyl-N-[2-fluoro-4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-amine;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-(3,3-difluorocyclobutyl)-3-methoxybenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-ethyl-3-fluorobenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-ethyl-3-methoxybenzamide.
What is the SMILES notation for (4R)-5-cyclopentyl-4-ethyl-N-[2-fluoro-4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-amine;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-(3,3-difluorocyclobutyl)-3-methoxybenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-ethyl-3-fluorobenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-ethyl-3-methoxybenzamide?
The canonical SMILES for (4R)-5-cyclopentyl-4-ethyl-N-[2-fluoro-4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-amine;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-(3,3-difluorocyclobutyl)-3-methoxybenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-ethyl-3-fluorobenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-ethyl-3-methoxybenzamide is CCNC(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)[C@H](CC)c2nncn2-3)c(F)c1.CCNC(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)[C@H](CC)c2nncn2-3)c(OC)c1.CC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)NC4CC(F)(F)C4)cc3OC)nc2N1C1CCCC1.CC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(F)(F)F)cc3F)nc2N1C1CCCC1.
What is the InChIKey of (4R)-5-cyclopentyl-4-ethyl-N-[2-fluoro-4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-amine;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-(3,3-difluorocyclobutyl)-3-methoxybenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-ethyl-3-fluorobenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-ethyl-3-methoxybenzamide?
The InChIKey is JDPAJFOTAZNJIC-ZFWZCFDSSA-N. The full InChI is InChI=1S/C26H30F2N8O2.C24H30N8O2.C23H27FN8O.C21H21F4N7/c1-3-19-23-34-30-14-35(23)20-13-29-25(33-22(20)36(19)17-6-4-5-7-17)32-18-9-8-15(10-21(18)38-2)24(37)31-16-11-26(27,28)12-16;1-4-18-22-30-27-14-31(22)19-13-26-24(29-21(19)32(18)16-8-6-7-9-16)28-17-11-10-15(12-20(17)34-3)23(33)25-5-2;1-3-18-21-30-27-13-31(21)19-12-26-23(29-20(19)32(18)15-7-5-6-8-15)28-17-10-9-14(11-16(17)24)22(33)25-4-2;1-2-16-19-30-27-11-31(19)17-10-26-20(29-18(17)32(16)13-5-3-4-6-13)28-15-8-7-12(9-14(15)22)21(23,24)25/h8-10,13-14,16-17,19H,3-7,11-12H2,1-2H3,(H,31,37)(H,29,32,33);10-14,16,18H,4-9H2,1-3H3,(H,25,33)(H,26,28,29);9-13,15,18H,3-8H2,1-2H3,(H,25,33)(H,26,28,29);7-11,13,16H,2-6H2,1H3,(H,26,28,29)/t19-;2*18-;16-/m1111/s1.
What are the key properties of (4R)-5-cyclopentyl-4-ethyl-N-[2-fluoro-4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-amine;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-(3,3-difluorocyclobutyl)-3-methoxybenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-ethyl-3-fluorobenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-ethyl-3-methoxybenzamide?
(4R)-5-cyclopentyl-4-ethyl-N-[2-fluoro-4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-amine;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-(3,3-difluorocyclobutyl)-3-methoxybenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-ethyl-3-fluorobenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-ethyl-3-methoxybenzamide has a molecular weight of 1885.10 g/mol, XLogP of 17.40, 24 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-cyclopentyl-4-ethyl-N-[2-fluoro-4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-amine;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-(3,3-difluorocyclobutyl)-3-methoxybenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-ethyl-3-fluorobenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-ethyl-3-methoxybenzamide is sourced from PubChem (CID 158885617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158885617 — identifiers, structure, computed properties (public domain)
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