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

C17H15F4N7O2 — CID 59548348

IUPAC1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol
SMILESCOc1ncc(Nc2ncc(C(O)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cc1F
InChIInChI=1S/C17H15F4N7O2/c1-7-25-14(28-16(22)26-7)10-3-8(12(29)17(19,20)21)5-23-13(10)27-9-4-11(18)15(30-2)24-6-9/h3-6,12,29H,1-2H3,(H,23,27)(H2,22,25,26,28)
InChIKeyZWLQCJDCCOOFJD-UHFFFAOYSA-N
MW425.35 g/mol
LogP2.71
Rot. Bonds5

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

1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol (PubChem CID 59548348) has the molecular formula C17H15F4N7O2 and a molecular weight of 425.35 g/mol. Its IUPAC name is 1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol
PubChem CID59548348
Molecular FormulaC17H15F4N7O2
Molecular Weight425.35 g/mol
Exact Mass425.12
IUPAC Name1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol
SMILESCOc1ncc(Nc2ncc(C(O)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cc1F
InChIInChI=1S/C17H15F4N7O2/c1-7-25-14(28-16(22)26-7)10-3-8(12(29)17(19,20)21)5-23-13(10)27-9-4-11(18)15(30-2)24-6-9/h3-6,12,29H,1-2H3,(H,23,27)(H2,22,25,26,28)
InChIKeyZWLQCJDCCOOFJD-UHFFFAOYSA-N
XLogP2.71
TPSA131.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol (CID 59548348) is 1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol is COc1ncc(Nc2ncc(C(O)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cc1F.
What is the InChIKey of 1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol?
The InChIKey is ZWLQCJDCCOOFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4N7O2/c1-7-25-14(28-16(22)26-7)10-3-8(12(29)17(19,20)21)5-23-13(10)27-9-4-11(18)15(30-2)24-6-9/h3-6,12,29H,1-2H3,(H,23,27)(H2,22,25,26,28).
What are the key properties of 1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol?
1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol has a molecular weight of 425.35 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 59548348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).