[2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide

C20H22ClN5O5S — CID 90835460

IUPAC[2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCOc1cc(Nc2ncc(Cl)c(Nc3ccccc3CS(N)(=O)=O)n2)cc(OC)c1OC
InChIInChI=1S/C20H22ClN5O5S/c1-29-16-8-13(9-17(30-2)18(16)31-3)24-20-23-10-14(21)19(26-20)25-15-7-5-4-6-12(15)11-32(22,27)28/h4-10H,11H2,1-3H3,(H2,22,27,28)(H2,23,24,25,26)
InChIKeyXNROMHOZZCRINA-UHFFFAOYSA-N
MW479.95 g/mol
LogP3.43
Rot. Bonds9

About [2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide

[2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 90835460) has the molecular formula C20H22ClN5O5S and a molecular weight of 479.95 g/mol. Its IUPAC name is [2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound Name[2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
PubChem CID90835460
Molecular FormulaC20H22ClN5O5S
Molecular Weight479.95 g/mol
Exact Mass479.10
IUPAC Name[2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCOc1cc(Nc2ncc(Cl)c(Nc3ccccc3CS(N)(=O)=O)n2)cc(OC)c1OC
InChIInChI=1S/C20H22ClN5O5S/c1-29-16-8-13(9-17(30-2)18(16)31-3)24-20-23-10-14(21)19(26-20)25-15-7-5-4-6-12(15)11-32(22,27)28/h4-10H,11H2,1-3H3,(H2,22,27,28)(H2,23,24,25,26)
InChIKeyXNROMHOZZCRINA-UHFFFAOYSA-N
XLogP3.43
TPSA137.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.95
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-[[5-chloro-2-[3,4-dimethoxy-5-(2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236448
5-chloro-2-(3,5-dichloro-4-methoxyanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine
CID 67093956
[2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 142497297
5-chloro-4-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 25070016
4-N-[3-ethyl-2-(methylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 58236299
N-[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide
CID 90864546
2-[[2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl-methylamino]acetonitrile
CID 156831634
5-methyl-4-[2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine
CID 66953463
5-chloro-2-(3,4-dimethoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine
CID 25070986
2-(3-chloro-4-methoxy-5-methylanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidine
CID 67093520
N-[4-[[5-chloro-2-(3-chloro-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide
CID 25073795
4-N-[4-(benzylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 58123153

Frequently Asked Questions

What is the IUPAC name of [2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of [2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 90835460) is [2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for [2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for [2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide is COc1cc(Nc2ncc(Cl)c(Nc3ccccc3CS(N)(=O)=O)n2)cc(OC)c1OC.
What is the InChIKey of [2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The InChIKey is XNROMHOZZCRINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O5S/c1-29-16-8-13(9-17(30-2)18(16)31-3)24-20-23-10-14(21)19(26-20)25-15-7-5-4-6-12(15)11-32(22,27)28/h4-10H,11H2,1-3H3,(H2,22,27,28)(H2,23,24,25,26).
What are the key properties of [2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
[2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 479.95 g/mol, XLogP of 3.43, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 90835460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).