2-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]anilino]-5-(2-methylpropanoyl)pyrimidin-2-yl]amino]benzoic acid

C24H27N5O6S — CID 168954017

IUPAC2-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]anilino]-5-(2-methylpropanoyl)pyrimidin-2-yl]amino]benzoic acid
SMILESCOc1cc(Nc2ncc(C(=O)C(C)C)c(Nc3ccccc3N(C)S(C)(=O)=O)n2)ccc1C(=O)O
InChIInChI=1S/C24H27N5O6S/c1-14(2)21(30)17-13-25-24(26-15-10-11-16(23(31)32)20(12-15)35-4)28-22(17)27-18-8-6-7-9-19(18)29(3)36(5,33)34/h6-14H,1-5H3,(H,31,32)(H2,25,26,27,28)
InChIKeyCACIBRGVDNOROD-UHFFFAOYSA-N
MW513.58 g/mol
LogP3.91
Rot. Bonds10

About 2-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]anilino]-5-(2-methylpropanoyl)pyrimidin-2-yl]amino]benzoic acid

2-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]anilino]-5-(2-methylpropanoyl)pyrimidin-2-yl]amino]benzoic acid (PubChem CID 168954017) has the molecular formula C24H27N5O6S and a molecular weight of 513.58 g/mol. Its IUPAC name is 2-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]anilino]-5-(2-methylpropanoyl)pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]anilino]-5-(2-methylpropanoyl)pyrimidin-2-yl]amino]benzoic acid
PubChem CID168954017
Molecular FormulaC24H27N5O6S
Molecular Weight513.58 g/mol
Exact Mass513.17
IUPAC Name2-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]anilino]-5-(2-methylpropanoyl)pyrimidin-2-yl]amino]benzoic acid
SMILESCOc1cc(Nc2ncc(C(=O)C(C)C)c(Nc3ccccc3N(C)S(C)(=O)=O)n2)ccc1C(=O)O
InChIInChI=1S/C24H27N5O6S/c1-14(2)21(30)17-13-25-24(26-15-10-11-16(23(31)32)20(12-15)35-4)28-22(17)27-18-8-6-7-9-19(18)29(3)36(5,33)34/h6-14H,1-5H3,(H,31,32)(H2,25,26,27,28)
InChIKeyCACIBRGVDNOROD-UHFFFAOYSA-N
XLogP3.91
TPSA150.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]benzoic acid
CID 168953985
2-methoxy-4-[(5-methylpyrimidin-2-yl)amino]benzoic acid
CID 107208994
methyl 2-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate
CID 66980936
4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
CID 168953991
N-[2-[[2-[4-[4-[[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 162754316
N-[2-[[5-chloro-2-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 139555785
2-(2-aminopropylamino)-4-(4-carbamoyl-3-methoxyanilino)pyrimidine-5-carboxamide
CID 67002750
N-methyl-N-[2-[[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 169002215
N-[2-[[5-chloro-2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 162754277
3-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propanoic acid;hydrochloride
CID 168859748
N-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(propan-2-ylamino)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 155414950
2-(4-bromo-3-methoxyanilino)-4-methylpyrimidine-5-carboxylic acid
CID 83184960

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]anilino]-5-(2-methylpropanoyl)pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 2-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]anilino]-5-(2-methylpropanoyl)pyrimidin-2-yl]amino]benzoic acid (CID 168954017) is 2-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]anilino]-5-(2-methylpropanoyl)pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 2-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]anilino]-5-(2-methylpropanoyl)pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 2-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]anilino]-5-(2-methylpropanoyl)pyrimidin-2-yl]amino]benzoic acid is COc1cc(Nc2ncc(C(=O)C(C)C)c(Nc3ccccc3N(C)S(C)(=O)=O)n2)ccc1C(=O)O.
What is the InChIKey of 2-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]anilino]-5-(2-methylpropanoyl)pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is CACIBRGVDNOROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O6S/c1-14(2)21(30)17-13-25-24(26-15-10-11-16(23(31)32)20(12-15)35-4)28-22(17)27-18-8-6-7-9-19(18)29(3)36(5,33)34/h6-14H,1-5H3,(H,31,32)(H2,25,26,27,28).
What are the key properties of 2-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]anilino]-5-(2-methylpropanoyl)pyrimidin-2-yl]amino]benzoic acid?
2-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]anilino]-5-(2-methylpropanoyl)pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 513.58 g/mol, XLogP of 3.91, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]anilino]-5-(2-methylpropanoyl)pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 168954017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).