1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(2,4-difluorophenyl)pyrrolidin-3-ol;1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(2,5-difluorophenyl)pyrrolidin-3-ol;1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(4-fluorophenyl)pyrrolidin-3-ol;6-[2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-2-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine
C76H80F8N32O3 — CID 159401143
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(2,4-difluorophenyl)pyrrolidin-3-ol;1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(2,5-difluorophenyl)pyrrolidin-3-ol;1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(4-fluorophenyl)pyrrolidin-3-ol;6-[2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-2-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine
SMILESC/C=C/c1cc(Nc2nc(N)nc(N3CC(F)CC3c3cc(F)ccc3F)n2)n[nH]1.C/C=C/c1cc(Nc2nc(N)nc(N3CC(O)CC3c3cc(F)ccc3F)n2)n[nH]1.C/C=C/c1cc(Nc2nc(N)nc(N3CC(O)CC3c3ccc(F)cc3)n2)n[nH]1.C/C=C/c1cc(Nc2nc(N)nc(N3CC(O)CC3c3ccc(F)cc3F)n2)n[nH]1
InChIInChI=1S/C19H19F3N8.2C19H20F2N8O.C19H21FN8O/c1-2-3-12-8-16(29-28-12)24-18-25-17(23)26-19(27-18)30-9-11(21)7-15(30)13-6-10(20)4-5-14(13)22;1-2-3-11-7-16(28-27-11)23-18-24-17(22)25-19(26-18)29-9-12(30)8-15(29)13-6-10(20)4-5-14(13)21;1-2-3-11-7-16(28-27-11)23-18-24-17(22)25-19(26-18)29-9-12(30)8-15(29)13-5-4-10(20)6-14(13)21;1-2-3-13-8-16(27-26-13)22-18-23-17(21)24-19(25-18)28-10-14(29)9-15(28)11-4-6-12(20)7-5-11/h2-6,8,11,15H,7,9H2,1H3,(H4,23,24,25,26,27,28,29);2*2-7,12,15,30H,8-9H2,1H3,(H4,22,23,24,25,26,27,28);2-8,14-15,29H,9-10H2,1H3,(H4,21,22,23,24,25,26,27)/b4*3-2+
InChIKeyLNIVDYVFZBMCAX-YHACPVHJSA-N
MW1641.68 g/mol
LogP11.01
Rot. Bonds20
About 1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(2,4-difluorophenyl)pyrrolidin-3-ol;1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(2,5-difluorophenyl)pyrrolidin-3-ol;1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(4-fluorophenyl)pyrrolidin-3-ol;6-[2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-2-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine
1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(2,4-difluorophenyl)pyrrolidin-3-ol;1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(2,5-difluorophenyl)pyrrolidin-3-ol;1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(4-fluorophenyl)pyrrolidin-3-ol;6-[2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-2-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 159401143) has the molecular formula C76H80F8N32O3 and a molecular weight of 1641.68 g/mol. Its IUPAC name is 1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(2,4-difluorophenyl)pyrrolidin-3-ol;1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(2,5-difluorophenyl)pyrrolidin-3-ol;1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(4-fluorophenyl)pyrrolidin-3-ol;6-[2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-2-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine.
Molecular Properties
| Compound Name | 1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(2,4-difluorophenyl)pyrrolidin-3-ol;1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(2,5-difluorophenyl)pyrrolidin-3-ol;1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(4-fluorophenyl)pyrrolidin-3-ol;6-[2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-2-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine |
|---|---|
| PubChem CID | 159401143 |
| Molecular Formula | C76H80F8N32O3 |
| Molecular Weight | 1641.68 g/mol |
| Exact Mass | 1640.70 |
| IUPAC Name | 1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(2,4-difluorophenyl)pyrrolidin-3-ol;1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(2,5-difluorophenyl)pyrrolidin-3-ol;1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(4-fluorophenyl)pyrrolidin-3-ol;6-[2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-2-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine |
| SMILES | C/C=C/c1cc(Nc2nc(N)nc(N3CC(F)CC3c3cc(F)ccc3F)n2)n[nH]1.C/C=C/c1cc(Nc2nc(N)nc(N3CC(O)CC3c3cc(F)ccc3F)n2)n[nH]1.C/C=C/c1cc(Nc2nc(N)nc(N3CC(O)CC3c3ccc(F)cc3)n2)n[nH]1.C/C=C/c1cc(Nc2nc(N)nc(N3CC(O)CC3c3ccc(F)cc3F)n2)n[nH]1 |
| InChI | InChI=1S/C19H19F3N8.2C19H20F2N8O.C19H21FN8O/c1-2-3-12-8-16(29-28-12)24-18-25-17(23)26-19(27-18)30-9-11(21)7-15(30)13-6-10(20)4-5-14(13)22;1-2-3-11-7-16(28-27-11)23-18-24-17(22)25-19(26-18)29-9-12(30)8-15(29)13-6-10(20)4-5-14(13)21;1-2-3-11-7-16(28-27-11)23-18-24-17(22)25-19(26-18)29-9-12(30)8-15(29)13-5-4-10(20)6-14(13)21;1-2-3-13-8-16(27-26-13)22-18-23-17(21)24-19(25-18)28-10-14(29)9-15(28)11-4-6-12(20)7-5-11/h2-6,8,11,15H,7,9H2,1H3,(H4,23,24,25,26,27,28,29);2*2-7,12,15,30H,8-9H2,1H3,(H4,22,23,24,25,26,27,28);2-8,14-15,29H,9-10H2,1H3,(H4,21,22,23,24,25,26,27)/b4*3-2+ |
| InChIKey | LNIVDYVFZBMCAX-YHACPVHJSA-N |
| XLogP | 11.01 |
| TPSA | 495.25 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 119 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1641.68 |
| LogP ≤ 5 | 11.01 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 31 |
Frequently Asked Questions
What is the IUPAC name of 1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(2,4-difluorophenyl)pyrrolidin-3-ol;1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(2,5-difluorophenyl)pyrrolidin-3-ol;1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(4-fluorophenyl)pyrrolidin-3-ol;6-[2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-2-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(2,4-difluorophenyl)pyrrolidin-3-ol;1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(2,5-difluorophenyl)pyrrolidin-3-ol;1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(4-fluorophenyl)pyrrolidin-3-ol;6-[2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-2-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine (CID 159401143) is 1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(2,4-difluorophenyl)pyrrolidin-3-ol;1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(2,5-difluorophenyl)pyrrolidin-3-ol;1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(4-fluorophenyl)pyrrolidin-3-ol;6-[2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-2-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(2,4-difluorophenyl)pyrrolidin-3-ol;1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(2,5-difluorophenyl)pyrrolidin-3-ol;1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(4-fluorophenyl)pyrrolidin-3-ol;6-[2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-2-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(2,4-difluorophenyl)pyrrolidin-3-ol;1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(2,5-difluorophenyl)pyrrolidin-3-ol;1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(4-fluorophenyl)pyrrolidin-3-ol;6-[2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-2-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine is C/C=C/c1cc(Nc2nc(N)nc(N3CC(F)CC3c3cc(F)ccc3F)n2)n[nH]1.C/C=C/c1cc(Nc2nc(N)nc(N3CC(O)CC3c3cc(F)ccc3F)n2)n[nH]1.C/C=C/c1cc(Nc2nc(N)nc(N3CC(O)CC3c3ccc(F)cc3)n2)n[nH]1.C/C=C/c1cc(Nc2nc(N)nc(N3CC(O)CC3c3ccc(F)cc3F)n2)n[nH]1.
What is the InChIKey of 1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(2,4-difluorophenyl)pyrrolidin-3-ol;1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(2,5-difluorophenyl)pyrrolidin-3-ol;1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(4-fluorophenyl)pyrrolidin-3-ol;6-[2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-2-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is LNIVDYVFZBMCAX-YHACPVHJSA-N. The full InChI is InChI=1S/C19H19F3N8.2C19H20F2N8O.C19H21FN8O/c1-2-3-12-8-16(29-28-12)24-18-25-17(23)26-19(27-18)30-9-11(21)7-15(30)13-6-10(20)4-5-14(13)22;1-2-3-11-7-16(28-27-11)23-18-24-17(22)25-19(26-18)29-9-12(30)8-15(29)13-6-10(20)4-5-14(13)21;1-2-3-11-7-16(28-27-11)23-18-24-17(22)25-19(26-18)29-9-12(30)8-15(29)13-5-4-10(20)6-14(13)21;1-2-3-13-8-16(27-26-13)22-18-23-17(21)24-19(25-18)28-10-14(29)9-15(28)11-4-6-12(20)7-5-11/h2-6,8,11,15H,7,9H2,1H3,(H4,23,24,25,26,27,28,29);2*2-7,12,15,30H,8-9H2,1H3,(H4,22,23,24,25,26,27,28);2-8,14-15,29H,9-10H2,1H3,(H4,21,22,23,24,25,26,27)/b4*3-2+.
What are the key properties of 1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(2,4-difluorophenyl)pyrrolidin-3-ol;1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(2,5-difluorophenyl)pyrrolidin-3-ol;1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(4-fluorophenyl)pyrrolidin-3-ol;6-[2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-2-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine?
1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(2,4-difluorophenyl)pyrrolidin-3-ol;1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(2,5-difluorophenyl)pyrrolidin-3-ol;1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(4-fluorophenyl)pyrrolidin-3-ol;6-[2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-2-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 1641.68 g/mol, XLogP of 11.01, 20 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(2,4-difluorophenyl)pyrrolidin-3-ol;1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(2,5-difluorophenyl)pyrrolidin-3-ol;1-[4-amino-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]-5-(4-fluorophenyl)pyrrolidin-3-ol;6-[2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-2-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 159401143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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