(1S)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol;(1R)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol

C34H32F6N14O4 — CID 86766422

IUPAC(1S)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol;(1R)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol
SMILESCOc1ccc(Nc2ncc([C@@H](O)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cn1.COc1ccc(Nc2ncc([C@H](O)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cn1
InChIInChI=1S/2C17H16F3N7O2/c2*1-8-24-15(27-16(21)25-8)11-5-9(13(28)17(18,19)20)6-23-14(11)26-10-3-4-12(29-2)22-7-10/h2*3-7,13,28H,1-2H3,(H,23,26)(H2,21,24,25,27)/t2*13-/m10/s1
InChIKeyMLGDNWKMSJUSRD-JACLSRQLSA-N
MW814.71 g/mol
LogP5.13
Rot. Bonds10

About (1S)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol;(1R)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol

(1S)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol;(1R)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol (PubChem CID 86766422) has the molecular formula C34H32F6N14O4 and a molecular weight of 814.71 g/mol. Its IUPAC name is (1S)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol;(1R)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name(1S)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol;(1R)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol
PubChem CID86766422
Molecular FormulaC34H32F6N14O4
Molecular Weight814.71 g/mol
Exact Mass814.26
IUPAC Name(1S)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol;(1R)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol
SMILESCOc1ccc(Nc2ncc([C@@H](O)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cn1.COc1ccc(Nc2ncc([C@H](O)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cn1
InChIInChI=1S/2C17H16F3N7O2/c2*1-8-24-15(27-16(21)25-8)11-5-9(13(28)17(18,19)20)6-23-14(11)26-10-3-4-12(29-2)22-7-10/h2*3-7,13,28H,1-2H3,(H,23,26)(H2,21,24,25,27)/t2*13-/m10/s1
InChIKeyMLGDNWKMSJUSRD-JACLSRQLSA-N
XLogP5.13
TPSA263.92 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500814.71
LogP ≤ 55.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze (1S)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol;(1R)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol;(1R)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol?
The IUPAC name of (1S)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol;(1R)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol (CID 86766422) is (1S)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol;(1R)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol.
What is the SMILES notation for (1S)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol;(1R)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol?
The canonical SMILES for (1S)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol;(1R)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol is COc1ccc(Nc2ncc([C@@H](O)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cn1.COc1ccc(Nc2ncc([C@H](O)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cn1.
What is the InChIKey of (1S)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol;(1R)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol?
The InChIKey is MLGDNWKMSJUSRD-JACLSRQLSA-N. The full InChI is InChI=1S/2C17H16F3N7O2/c2*1-8-24-15(27-16(21)25-8)11-5-9(13(28)17(18,19)20)6-23-14(11)26-10-3-4-12(29-2)22-7-10/h2*3-7,13,28H,1-2H3,(H,23,26)(H2,21,24,25,27)/t2*13-/m10/s1.
What are the key properties of (1S)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol;(1R)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol?
(1S)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol;(1R)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol has a molecular weight of 814.71 g/mol, XLogP of 5.13, 10 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol;(1R)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 86766422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).