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

C39H38FN7O5S — CID 66611607

IUPAC4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylphenyl)methyl]-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(Cc4ccc(S(C)(=O)=O)cc4)cnc3Nc3cnc(OC)c(F)c3)n2)cc1
InChIInChI=1S/C39H38FN7O5S/c1-25-43-37(46-39(44-25)47(23-27-6-12-31(50-2)13-7-27)24-28-8-14-32(51-3)15-9-28)34-19-29(18-26-10-16-33(17-11-26)53(5,48)49)21-41-36(34)45-30-20-35(40)38(52-4)42-22-30/h6-17,19-22H,18,23-24H2,1-5H3,(H,41,45)
InChIKeyNFPALBDJUOPVIY-UHFFFAOYSA-N
MW735.84 g/mol
LogP6.75
Rot. Bonds14

About 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylphenyl)methyl]-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-[(4-methylsulfonylphenyl)methyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine (PubChem CID 66611607) has the molecular formula C39H38FN7O5S and a molecular weight of 735.84 g/mol. Its IUPAC name is 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylphenyl)methyl]-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-[(4-methylsulfonylphenyl)methyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine
PubChem CID66611607
Molecular FormulaC39H38FN7O5S
Molecular Weight735.84 g/mol
Exact Mass735.26
IUPAC Name4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylphenyl)methyl]-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(Cc4ccc(S(C)(=O)=O)cc4)cnc3Nc3cnc(OC)c(F)c3)n2)cc1
InChIInChI=1S/C39H38FN7O5S/c1-25-43-37(46-39(44-25)47(23-27-6-12-31(50-2)13-7-27)24-28-8-14-32(51-3)15-9-28)34-19-29(18-26-10-16-33(17-11-26)53(5,48)49)21-41-36(34)45-30-20-35(40)38(52-4)42-22-30/h6-17,19-22H,18,23-24H2,1-5H3,(H,41,45)
InChIKeyNFPALBDJUOPVIY-UHFFFAOYSA-N
XLogP6.75
TPSA141.55 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.84
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylphenyl)methyl]-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-[(4-methylsulfonylphenyl)methyl]-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-[(4-methylsulfonylphenyl)methyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine (CID 66611607) is 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylphenyl)methyl]-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-[(4-methylsulfonylphenyl)methyl]-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-[(4-methylsulfonylphenyl)methyl]-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(Cc4ccc(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-[(4-methylsulfonylphenyl)methyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine?
The InChIKey is NFPALBDJUOPVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38FN7O5S/c1-25-43-37(46-39(44-25)47(23-27-6-12-31(50-2)13-7-27)24-28-8-14-32(51-3)15-9-28)34-19-29(18-26-10-16-33(17-11-26)53(5,48)49)21-41-36(34)45-30-20-35(40)38(52-4)42-22-30/h6-17,19-22H,18,23-24H2,1-5H3,(H,41,45).
What are the key properties of 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylphenyl)methyl]-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-[(4-methylsulfonylphenyl)methyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine has a molecular weight of 735.84 g/mol, XLogP of 6.75, 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-[(4-methylsulfonylphenyl)methyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 66611607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).