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

C39H46FN9O5S — CID 66600530

IUPAC4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]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(CCN4CCN(S(C)(=O)=O)C[C@H]4C)cnc3Nc3cnc(OC)c(F)c3)n2)cc1
InChIInChI=1S/C39H46FN9O5S/c1-26-23-49(55(6,50)51)18-17-47(26)16-15-30-19-34(36(41-21-30)45-31-20-35(40)38(54-5)42-22-31)37-43-27(2)44-39(46-37)48(24-28-7-11-32(52-3)12-8-28)25-29-9-13-33(53-4)14-10-29/h7-14,19-22,26H,15-18,23-25H2,1-6H3,(H,41,45)/t26-/m1/s1
InChIKeyWCCRQHVMWSXACD-AREMUKBSSA-N
MW771.92 g/mol
LogP5.26
Rot. Bonds15

About 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]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-[2-[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine (PubChem CID 66600530) has the molecular formula C39H46FN9O5S and a molecular weight of 771.92 g/mol. Its IUPAC name is 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]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-[2-[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine
PubChem CID66600530
Molecular FormulaC39H46FN9O5S
Molecular Weight771.92 g/mol
Exact Mass771.33
IUPAC Name4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]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(CCN4CCN(S(C)(=O)=O)C[C@H]4C)cnc3Nc3cnc(OC)c(F)c3)n2)cc1
InChIInChI=1S/C39H46FN9O5S/c1-26-23-49(55(6,50)51)18-17-47(26)16-15-30-19-34(36(41-21-30)45-31-20-35(40)38(54-5)42-22-31)37-43-27(2)44-39(46-37)48(24-28-7-11-32(52-3)12-8-28)25-29-9-13-33(53-4)14-10-29/h7-14,19-22,26H,15-18,23-25H2,1-6H3,(H,41,45)/t26-/m1/s1
InChIKeyWCCRQHVMWSXACD-AREMUKBSSA-N
XLogP5.26
TPSA148.03 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.92
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]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-[2-[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]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-[2-[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine (CID 66600530) is 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]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-[2-[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]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-[2-[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]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(CCN4CCN(S(C)(=O)=O)C[C@H]4C)cnc3Nc3cnc(OC)c(F)c3)n2)cc1.
What is the InChIKey of 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine?
The InChIKey is WCCRQHVMWSXACD-AREMUKBSSA-N. The full InChI is InChI=1S/C39H46FN9O5S/c1-26-23-49(55(6,50)51)18-17-47(26)16-15-30-19-34(36(41-21-30)45-31-20-35(40)38(54-5)42-22-31)37-43-27(2)44-39(46-37)48(24-28-7-11-32(52-3)12-8-28)25-29-9-13-33(53-4)14-10-29/h7-14,19-22,26H,15-18,23-25H2,1-6H3,(H,41,45)/t26-/m1/s1.
What are the key properties of 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]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-[2-[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine has a molecular weight of 771.92 g/mol, XLogP of 5.26, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 66600530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).