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

C40H40FN7O5S — CID 66600067

IUPAC4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(C(C)c4ccc(S(C)(=O)=O)cc4)cnc3Nc3cnc(OC)c(F)c3)n2)cc1
InChIInChI=1S/C40H40FN7O5S/c1-25(29-11-17-34(18-12-29)54(6,49)50)30-19-35(37(42-21-30)46-31-20-36(41)39(53-5)43-22-31)38-44-26(2)45-40(47-38)48(23-27-7-13-32(51-3)14-8-27)24-28-9-15-33(52-4)16-10-28/h7-22,25H,23-24H2,1-6H3,(H,42,46)
InChIKeyNCBIQZZZSYNBET-UHFFFAOYSA-N
MW749.87 g/mol
LogP7.31
Rot. Bonds14

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

4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine (PubChem CID 66600067) has the molecular formula C40H40FN7O5S and a molecular weight of 749.87 g/mol. Its IUPAC name is 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-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]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine
PubChem CID66600067
Molecular FormulaC40H40FN7O5S
Molecular Weight749.87 g/mol
Exact Mass749.28
IUPAC Name4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(C(C)c4ccc(S(C)(=O)=O)cc4)cnc3Nc3cnc(OC)c(F)c3)n2)cc1
InChIInChI=1S/C40H40FN7O5S/c1-25(29-11-17-34(18-12-29)54(6,49)50)30-19-35(37(42-21-30)46-31-20-36(41)39(53-5)43-22-31)38-44-26(2)45-40(47-38)48(23-27-7-13-32(51-3)14-8-27)24-28-9-15-33(52-4)16-10-28/h7-22,25H,23-24H2,1-6H3,(H,42,46)
InChIKeyNCBIQZZZSYNBET-UHFFFAOYSA-N
XLogP7.31
TPSA141.55 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.87
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine with MolForge

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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]-N,N-bis[(4-methoxyphenyl)methyl]-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]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine (CID 66600067) is 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-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]-N,N-bis[(4-methoxyphenyl)methyl]-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]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(C(C)c4ccc(S(C)(=O)=O)cc4)cnc3Nc3cnc(OC)c(F)c3)n2)cc1.
What is the InChIKey of 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine?
The InChIKey is NCBIQZZZSYNBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40FN7O5S/c1-25(29-11-17-34(18-12-29)54(6,49)50)30-19-35(37(42-21-30)46-31-20-36(41)39(53-5)43-22-31)38-44-26(2)45-40(47-38)48(23-27-7-13-32(51-3)14-8-27)24-28-9-15-33(52-4)16-10-28/h7-22,25H,23-24H2,1-6H3,(H,42,46).
What are the key properties of 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine?
4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine has a molecular weight of 749.87 g/mol, XLogP of 7.31, 14 rotatable bonds, 1 hydrogen bond donors, and 12 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]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 66600067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).