N-[2-[[5-chloro-2-[3,4-dimethoxy-5-(2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

C23H28ClN5O5S — CID 58236448

IUPACN-[2-[[5-chloro-2-[3,4-dimethoxy-5-(2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCOc1cc(Nc2ncc(Cl)c(Nc3ccccc3NS(C)(=O)=O)n2)cc(OCC(C)C)c1OC
InChIInChI=1S/C23H28ClN5O5S/c1-14(2)13-34-20-11-15(10-19(32-3)21(20)33-4)26-23-25-12-16(24)22(28-23)27-17-8-6-7-9-18(17)29-35(5,30)31/h6-12,14,29H,13H2,1-5H3,(H2,25,26,27,28)
InChIKeyZDUOOTJNWWPSNG-UHFFFAOYSA-N
MW522.03 g/mol
LogP5.04
Rot. Bonds11

About N-[2-[[5-chloro-2-[3,4-dimethoxy-5-(2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

N-[2-[[5-chloro-2-[3,4-dimethoxy-5-(2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 58236448) has the molecular formula C23H28ClN5O5S and a molecular weight of 522.03 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[3,4-dimethoxy-5-(2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-chloro-2-[3,4-dimethoxy-5-(2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
PubChem CID58236448
Molecular FormulaC23H28ClN5O5S
Molecular Weight522.03 g/mol
Exact Mass521.15
IUPAC NameN-[2-[[5-chloro-2-[3,4-dimethoxy-5-(2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCOc1cc(Nc2ncc(Cl)c(Nc3ccccc3NS(C)(=O)=O)n2)cc(OCC(C)C)c1OC
InChIInChI=1S/C23H28ClN5O5S/c1-14(2)13-34-20-11-15(10-19(32-3)21(20)33-4)26-23-25-12-16(24)22(28-23)27-17-8-6-7-9-18(17)29-35(5,30)31/h6-12,14,29H,13H2,1-5H3,(H2,25,26,27,28)
InChIKeyZDUOOTJNWWPSNG-UHFFFAOYSA-N
XLogP5.04
TPSA123.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.03
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[2-[[5-chloro-2-[3,4-dimethoxy-5-(2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide with MolForge

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Related Compounds

[2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 90835460
N-[2-[[5-chloro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 159594881
N-[2-[[5-chloro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236344
N-[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide
CID 90864546
2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid
CID 66884644
2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid;hydrochloride
CID 66884643
ethyl 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate
CID 154640741
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
N-[2-[[2-(5-amino-2-methoxy-4-morpholin-4-ylanilino)-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 167455053
N-[2-[[2-[[(4aS)-9-methoxy-3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 164550586
[1-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]-2-(ethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate
CID 66886013
5-chloro-2-(3,5-dichloro-4-methoxyanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine
CID 67093956

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-[3,4-dimethoxy-5-(2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[[5-chloro-2-[3,4-dimethoxy-5-(2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 58236448) is N-[2-[[5-chloro-2-[3,4-dimethoxy-5-(2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[5-chloro-2-[3,4-dimethoxy-5-(2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[5-chloro-2-[3,4-dimethoxy-5-(2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is COc1cc(Nc2ncc(Cl)c(Nc3ccccc3NS(C)(=O)=O)n2)cc(OCC(C)C)c1OC.
What is the InChIKey of N-[2-[[5-chloro-2-[3,4-dimethoxy-5-(2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The InChIKey is ZDUOOTJNWWPSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O5S/c1-14(2)13-34-20-11-15(10-19(32-3)21(20)33-4)26-23-25-12-16(24)22(28-23)27-17-8-6-7-9-18(17)29-35(5,30)31/h6-12,14,29H,13H2,1-5H3,(H2,25,26,27,28).
What are the key properties of N-[2-[[5-chloro-2-[3,4-dimethoxy-5-(2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
N-[2-[[5-chloro-2-[3,4-dimethoxy-5-(2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 522.03 g/mol, XLogP of 5.04, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-2-[3,4-dimethoxy-5-(2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 58236448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).