methyl 4-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperazine-1-carboxylate

C23H27N7O5S — CID 59284556

IUPACmethyl 4-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(Nc3ncnc(Nc4ccccc4S(C)(=O)=O)n3)c(OC)c2)CC1
InChIInChI=1S/C23H27N7O5S/c1-34-19-14-16(29-10-12-30(13-11-29)23(31)35-2)8-9-17(19)26-21-24-15-25-22(28-21)27-18-6-4-5-7-20(18)36(3,32)33/h4-9,14-15H,10-13H2,1-3H3,(H2,24,25,26,27,28)
InChIKeyBLIZBFKAJJAVTL-UHFFFAOYSA-N
MW513.58 g/mol
LogP2.66
Rot. Bonds7

About methyl 4-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperazine-1-carboxylate

methyl 4-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 59284556) has the molecular formula C23H27N7O5S and a molecular weight of 513.58 g/mol. Its IUPAC name is methyl 4-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperazine-1-carboxylate
PubChem CID59284556
Molecular FormulaC23H27N7O5S
Molecular Weight513.58 g/mol
Exact Mass513.18
IUPAC Namemethyl 4-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(Nc3ncnc(Nc4ccccc4S(C)(=O)=O)n3)c(OC)c2)CC1
InChIInChI=1S/C23H27N7O5S/c1-34-19-14-16(29-10-12-30(13-11-29)23(31)35-2)8-9-17(19)26-21-24-15-25-22(28-21)27-18-6-4-5-7-20(18)36(3,32)33/h4-9,14-15H,10-13H2,1-3H3,(H2,24,25,26,27,28)
InChIKeyBLIZBFKAJJAVTL-UHFFFAOYSA-N
XLogP2.66
TPSA138.88 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.58
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl 4-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

2-N-[2-methoxy-4-[4-(methylamino)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
CID 59284489
2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
CID 59284577
[2-[[4-[2-methoxy-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonyliodanium
CID 143743746
4-N-[2-(benzenesulfonyl)phenyl]-2-N-[2-methoxy-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]-1,3,5-triazine-2,4-diamine
CID 143743788
2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-methyl-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
CID 59284589
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 127049465
2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-N,N-diethylbenzenesulfonamide
CID 59284651
1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol
CID 25226480
2-[[[4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide
CID 90737100
tert-butyl 4-[4-[4-[[5-chloro-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]piperidine-1-carboxylate
CID 160858186
1-[4-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 141445239
tert-butyl 4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate
CID 118105704

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperazine-1-carboxylate (CID 59284556) is methyl 4-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperazine-1-carboxylate is COC(=O)N1CCN(c2ccc(Nc3ncnc(Nc4ccccc4S(C)(=O)=O)n3)c(OC)c2)CC1.
What is the InChIKey of methyl 4-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is BLIZBFKAJJAVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O5S/c1-34-19-14-16(29-10-12-30(13-11-29)23(31)35-2)8-9-17(19)26-21-24-15-25-22(28-21)27-18-6-4-5-7-20(18)36(3,32)33/h4-9,14-15H,10-13H2,1-3H3,(H2,24,25,26,27,28).
What are the key properties of methyl 4-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperazine-1-carboxylate?
methyl 4-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 513.58 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 59284556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).