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

C38H44FN9O5S — CID 66611252

IUPAC4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(1R)-1-(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([C@@H](C)N4CCN(S(C)(=O)=O)CC4)cnc3Nc3cnc(OC)c(F)c3)n2)cc1
InChIInChI=1S/C38H44FN9O5S/c1-25(46-15-17-48(18-16-46)54(6,49)50)29-19-33(35(40-21-29)44-30-20-34(39)37(53-5)41-22-30)36-42-26(2)43-38(45-36)47(23-27-7-11-31(51-3)12-8-27)24-28-9-13-32(52-4)14-10-28/h7-14,19-22,25H,15-18,23-24H2,1-6H3,(H,40,44)/t25-/m1/s1
InChIKeyNWOUTLKGPCLCGI-RUZDIDTESA-N
MW757.89 g/mol
LogP5.39
Rot. Bonds14

About 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(1R)-1-(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-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine (PubChem CID 66611252) has the molecular formula C38H44FN9O5S and a molecular weight of 757.89 g/mol. Its IUPAC name is 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(1R)-1-(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-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine
PubChem CID66611252
Molecular FormulaC38H44FN9O5S
Molecular Weight757.89 g/mol
Exact Mass757.32
IUPAC Name4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(1R)-1-(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([C@@H](C)N4CCN(S(C)(=O)=O)CC4)cnc3Nc3cnc(OC)c(F)c3)n2)cc1
InChIInChI=1S/C38H44FN9O5S/c1-25(46-15-17-48(18-16-46)54(6,49)50)29-19-33(35(40-21-29)44-30-20-34(39)37(53-5)41-22-30)36-42-26(2)43-38(45-36)47(23-27-7-11-31(51-3)12-8-27)24-28-9-13-32(52-4)14-10-28/h7-14,19-22,25H,15-18,23-24H2,1-6H3,(H,40,44)/t25-/m1/s1
InChIKeyNWOUTLKGPCLCGI-RUZDIDTESA-N
XLogP5.39
TPSA148.03 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.89
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(1R)-1-(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-[(1R)-1-(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-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine (CID 66611252) is 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(1R)-1-(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-[(1R)-1-(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-[(1R)-1-(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([C@@H](C)N4CCN(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-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine?
The InChIKey is NWOUTLKGPCLCGI-RUZDIDTESA-N. The full InChI is InChI=1S/C38H44FN9O5S/c1-25(46-15-17-48(18-16-46)54(6,49)50)29-19-33(35(40-21-29)44-30-20-34(39)37(53-5)41-22-30)36-42-26(2)43-38(45-36)47(23-27-7-11-31(51-3)12-8-27)24-28-9-13-32(52-4)14-10-28/h7-14,19-22,25H,15-18,23-24H2,1-6H3,(H,40,44)/t25-/m1/s1.
What are the key properties of 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(1R)-1-(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-[(1R)-1-(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 757.89 g/mol, XLogP of 5.39, 14 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-[(1R)-1-(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 66611252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).