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

C28H38N8O3S — CID 59284589

IUPAC2-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
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(C)nc(Nc2ccccc2S(C)(=O)=O)n1
InChIInChI=1S/C28H38N8O3S/c1-20-29-27(33-28(30-20)32-24-7-5-6-8-26(24)40(4,37)38)31-23-10-9-22(19-25(23)39-3)35-13-11-21(12-14-35)36-17-15-34(2)16-18-36/h5-10,19,21H,11-18H2,1-4H3,(H2,29,30,31,32,33)
InChIKeyPGLJHFPXKAENRG-UHFFFAOYSA-N
MW566.73 g/mol
LogP3.30
Rot. Bonds8

About 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

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 (PubChem CID 59284589) has the molecular formula C28H38N8O3S and a molecular weight of 566.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID59284589
Molecular FormulaC28H38N8O3S
Molecular Weight566.73 g/mol
Exact Mass566.28
IUPAC Name2-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
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(C)nc(Nc2ccccc2S(C)(=O)=O)n1
InChIInChI=1S/C28H38N8O3S/c1-20-29-27(33-28(30-20)32-24-7-5-6-8-26(24)40(4,37)38)31-23-10-9-22(19-25(23)39-3)35-13-11-21(12-14-35)36-17-15-34(2)16-18-36/h5-10,19,21H,11-18H2,1-4H3,(H2,29,30,31,32,33)
InChIKeyPGLJHFPXKAENRG-UHFFFAOYSA-N
XLogP3.30
TPSA115.82 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.73
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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-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-N-[2-methoxy-4-[4-(methylamino)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
CID 59284489
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
[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
methyl 4-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 59284556
N-[2-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 140936156
4-[1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-2-one
CID 59284650
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
N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyridin-2-amine
CID 175810607
1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol
CID 25226480
2-[[5-bromo-2-[2-methoxy-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 68911641

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(C)nc(Nc2ccccc2S(C)(=O)=O)n1.
What is the InChIKey of 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?
The InChIKey is PGLJHFPXKAENRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O3S/c1-20-29-27(33-28(30-20)32-24-7-5-6-8-26(24)40(4,37)38)31-23-10-9-22(19-25(23)39-3)35-13-11-21(12-14-35)36-17-15-34(2)16-18-36/h5-10,19,21H,11-18H2,1-4H3,(H2,29,30,31,32,33).
What are the key properties of 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?
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 has a molecular weight of 566.73 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59284589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).