methyl 3-[3-[[5-chloro-4-[2-(methanesulfonamido)-4-methoxyanilino]pyrimidin-2-yl]amino]-2-methylphenyl]propanoate

C23H26ClN5O5S — CID 67129363

IUPACmethyl 3-[3-[[5-chloro-4-[2-(methanesulfonamido)-4-methoxyanilino]pyrimidin-2-yl]amino]-2-methylphenyl]propanoate
SMILESCOC(=O)CCc1cccc(Nc2ncc(Cl)c(Nc3ccc(OC)cc3NS(C)(=O)=O)n2)c1C
InChIInChI=1S/C23H26ClN5O5S/c1-14-15(8-11-21(30)34-3)6-5-7-18(14)27-23-25-13-17(24)22(28-23)26-19-10-9-16(33-2)12-20(19)29-35(4,31)32/h5-7,9-10,12-13,29H,8,11H2,1-4H3,(H2,25,26,27,28)
InChIKeyBZOIVNFVDVZPKT-UHFFFAOYSA-N
MW520.01 g/mol
LogP4.41
Rot. Bonds10

About methyl 3-[3-[[5-chloro-4-[2-(methanesulfonamido)-4-methoxyanilino]pyrimidin-2-yl]amino]-2-methylphenyl]propanoate

methyl 3-[3-[[5-chloro-4-[2-(methanesulfonamido)-4-methoxyanilino]pyrimidin-2-yl]amino]-2-methylphenyl]propanoate (PubChem CID 67129363) has the molecular formula C23H26ClN5O5S and a molecular weight of 520.01 g/mol. Its IUPAC name is methyl 3-[3-[[5-chloro-4-[2-(methanesulfonamido)-4-methoxyanilino]pyrimidin-2-yl]amino]-2-methylphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[[5-chloro-4-[2-(methanesulfonamido)-4-methoxyanilino]pyrimidin-2-yl]amino]-2-methylphenyl]propanoate
PubChem CID67129363
Molecular FormulaC23H26ClN5O5S
Molecular Weight520.01 g/mol
Exact Mass519.13
IUPAC Namemethyl 3-[3-[[5-chloro-4-[2-(methanesulfonamido)-4-methoxyanilino]pyrimidin-2-yl]amino]-2-methylphenyl]propanoate
SMILESCOC(=O)CCc1cccc(Nc2ncc(Cl)c(Nc3ccc(OC)cc3NS(C)(=O)=O)n2)c1C
InChIInChI=1S/C23H26ClN5O5S/c1-14-15(8-11-21(30)34-3)6-5-7-18(14)27-23-25-13-17(24)22(28-23)26-19-10-9-16(33-2)12-20(19)29-35(4,31)32/h5-7,9-10,12-13,29H,8,11H2,1-4H3,(H2,25,26,27,28)
InChIKeyBZOIVNFVDVZPKT-UHFFFAOYSA-N
XLogP4.41
TPSA131.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.01
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 3-[3-[[5-chloro-4-[2-(methanesulfonamido)-4-methoxyanilino]pyrimidin-2-yl]amino]-2-methylphenyl]propanoate with MolForge

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Related Compounds

N-[2-[(2,5-dichloropyrimidin-4-yl)amino]-5-methoxyphenyl]methanesulfonamide
CID 58236347
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
5-chloro-4-N-[4-methoxy-2-(methylamino)phenyl]-2-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
CID 67962528
N-[2-[[5-chloro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236344
N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide
CID 165394517
3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-propan-2-ylbenzamide
CID 46946396
N-[2-[[5-chloro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 159594881
3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N,N,4-trimethylbenzamide
CID 51347224
3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-methylbenzamide
CID 46946401
N-[3-[[5-chloro-2-(4-methoxy-3,5-dimethylanilino)pyrimidin-4-yl]amino]-2-methylphenyl]cyclopropanesulfonamide
CID 25073489
5-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2,4-difluoro-N-methylbenzamide
CID 46947397

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[5-chloro-4-[2-(methanesulfonamido)-4-methoxyanilino]pyrimidin-2-yl]amino]-2-methylphenyl]propanoate?
The IUPAC name of methyl 3-[3-[[5-chloro-4-[2-(methanesulfonamido)-4-methoxyanilino]pyrimidin-2-yl]amino]-2-methylphenyl]propanoate (CID 67129363) is methyl 3-[3-[[5-chloro-4-[2-(methanesulfonamido)-4-methoxyanilino]pyrimidin-2-yl]amino]-2-methylphenyl]propanoate.
What is the SMILES notation for methyl 3-[3-[[5-chloro-4-[2-(methanesulfonamido)-4-methoxyanilino]pyrimidin-2-yl]amino]-2-methylphenyl]propanoate?
The canonical SMILES for methyl 3-[3-[[5-chloro-4-[2-(methanesulfonamido)-4-methoxyanilino]pyrimidin-2-yl]amino]-2-methylphenyl]propanoate is COC(=O)CCc1cccc(Nc2ncc(Cl)c(Nc3ccc(OC)cc3NS(C)(=O)=O)n2)c1C.
What is the InChIKey of methyl 3-[3-[[5-chloro-4-[2-(methanesulfonamido)-4-methoxyanilino]pyrimidin-2-yl]amino]-2-methylphenyl]propanoate?
The InChIKey is BZOIVNFVDVZPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O5S/c1-14-15(8-11-21(30)34-3)6-5-7-18(14)27-23-25-13-17(24)22(28-23)26-19-10-9-16(33-2)12-20(19)29-35(4,31)32/h5-7,9-10,12-13,29H,8,11H2,1-4H3,(H2,25,26,27,28).
What are the key properties of methyl 3-[3-[[5-chloro-4-[2-(methanesulfonamido)-4-methoxyanilino]pyrimidin-2-yl]amino]-2-methylphenyl]propanoate?
methyl 3-[3-[[5-chloro-4-[2-(methanesulfonamido)-4-methoxyanilino]pyrimidin-2-yl]amino]-2-methylphenyl]propanoate has a molecular weight of 520.01 g/mol, XLogP of 4.41, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[5-chloro-4-[2-(methanesulfonamido)-4-methoxyanilino]pyrimidin-2-yl]amino]-2-methylphenyl]propanoate is sourced from PubChem (CID 67129363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).