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

C36H38FN7O4 — CID 66612216

IUPAC4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(oxan-4-yl)-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(C4CCOCC4)cnc3Nc3cnc(OC)c(F)c3)n2)cc1
InChIInChI=1S/C36H38FN7O4/c1-23-40-34(31-17-27(26-13-15-48-16-14-26)19-38-33(31)42-28-18-32(37)35(47-4)39-20-28)43-36(41-23)44(21-24-5-9-29(45-2)10-6-24)22-25-7-11-30(46-3)12-8-25/h5-12,17-20,26H,13-16,21-22H2,1-4H3,(H,38,42)
InChIKeyQJLWOONFPRYMIL-UHFFFAOYSA-N
MW651.74 g/mol
LogP6.65
Rot. Bonds12

About 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(oxan-4-yl)-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-(oxan-4-yl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine (PubChem CID 66612216) has the molecular formula C36H38FN7O4 and a molecular weight of 651.74 g/mol. Its IUPAC name is 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(oxan-4-yl)-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-(oxan-4-yl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine
PubChem CID66612216
Molecular FormulaC36H38FN7O4
Molecular Weight651.74 g/mol
Exact Mass651.30
IUPAC Name4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(oxan-4-yl)-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(C4CCOCC4)cnc3Nc3cnc(OC)c(F)c3)n2)cc1
InChIInChI=1S/C36H38FN7O4/c1-23-40-34(31-17-27(26-13-15-48-16-14-26)19-38-33(31)42-28-18-32(37)35(47-4)39-20-28)43-36(41-23)44(21-24-5-9-29(45-2)10-6-24)22-25-7-11-30(46-3)12-8-25/h5-12,17-20,26H,13-16,21-22H2,1-4H3,(H,38,42)
InChIKeyQJLWOONFPRYMIL-UHFFFAOYSA-N
XLogP6.65
TPSA116.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500651.74
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(oxan-4-yl)-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-(oxan-4-yl)-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-(oxan-4-yl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine (CID 66612216) is 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(oxan-4-yl)-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-(oxan-4-yl)-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-(oxan-4-yl)-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(C4CCOCC4)cnc3Nc3cnc(OC)c(F)c3)n2)cc1.
What is the InChIKey of 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(oxan-4-yl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine?
The InChIKey is QJLWOONFPRYMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN7O4/c1-23-40-34(31-17-27(26-13-15-48-16-14-26)19-38-33(31)42-28-18-32(37)35(47-4)39-20-28)43-36(41-23)44(21-24-5-9-29(45-2)10-6-24)22-25-7-11-30(46-3)12-8-25/h5-12,17-20,26H,13-16,21-22H2,1-4H3,(H,38,42).
What are the key properties of 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(oxan-4-yl)-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-(oxan-4-yl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine has a molecular weight of 651.74 g/mol, XLogP of 6.65, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(oxan-4-yl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 66612216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).