4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine

C24H24FN7O3S — CID 59548386

IUPAC4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
SMILESCOc1ncc(Nc2ncc(C(C)c3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc(N)n2)cc1F
InChIInChI=1S/C24H24FN7O3S/c1-13(15-5-7-18(8-6-15)36(4,33)34)16-9-19(22-29-14(2)30-24(26)32-22)21(27-11-16)31-17-10-20(25)23(35-3)28-12-17/h5-13H,1-4H3,(H,27,31)(H2,26,29,30,32)
InChIKeyQQVZMCVBFIOVCA-UHFFFAOYSA-N
MW509.57 g/mol
LogP3.67
Rot. Bonds7

About 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine

4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine (PubChem CID 59548386) has the molecular formula C24H24FN7O3S and a molecular weight of 509.57 g/mol. Its IUPAC name is 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
PubChem CID59548386
Molecular FormulaC24H24FN7O3S
Molecular Weight509.57 g/mol
Exact Mass509.16
IUPAC Name4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
SMILESCOc1ncc(Nc2ncc(C(C)c3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc(N)n2)cc1F
InChIInChI=1S/C24H24FN7O3S/c1-13(15-5-7-18(8-6-15)36(4,33)34)16-9-19(22-29-14(2)30-24(26)32-22)21(27-11-16)31-17-10-20(25)23(35-3)28-12-17/h5-13H,1-4H3,(H,27,31)(H2,26,29,30,32)
InChIKeyQQVZMCVBFIOVCA-UHFFFAOYSA-N
XLogP3.67
TPSA145.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine (CID 59548386) is 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine is COc1ncc(Nc2ncc(C(C)c3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc(N)n2)cc1F.
What is the InChIKey of 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The InChIKey is QQVZMCVBFIOVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O3S/c1-13(15-5-7-18(8-6-15)36(4,33)34)16-9-19(22-29-14(2)30-24(26)32-22)21(27-11-16)31-17-10-20(25)23(35-3)28-12-17/h5-13H,1-4H3,(H,27,31)(H2,26,29,30,32).
What are the key properties of 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine has a molecular weight of 509.57 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 59548386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).