2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide

C26H31ClN6O4S — CID 59737771

IUPAC2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide
SMILESCOc1cc(O[C@H]2CCN(C)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NC2CCC2)n1
InChIInChI=1S/C26H31ClN6O4S/c1-33-13-12-19(16-33)37-18-10-11-21(23(14-18)36-2)30-26-28-15-20(27)25(31-26)29-22-8-3-4-9-24(22)38(34,35)32-17-6-5-7-17/h3-4,8-11,14-15,17,19,32H,5-7,12-13,16H2,1-2H3,(H2,28,29,30,31)/t19-/m0/s1
InChIKeyXJOLFRKCWDVGQY-IBGZPJMESA-N
MW559.09 g/mol
LogP4.54
Rot. Bonds10

About 2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide

2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide (PubChem CID 59737771) has the molecular formula C26H31ClN6O4S and a molecular weight of 559.09 g/mol. Its IUPAC name is 2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide
PubChem CID59737771
Molecular FormulaC26H31ClN6O4S
Molecular Weight559.09 g/mol
Exact Mass558.18
IUPAC Name2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide
SMILESCOc1cc(O[C@H]2CCN(C)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NC2CCC2)n1
InChIInChI=1S/C26H31ClN6O4S/c1-33-13-12-19(16-33)37-18-10-11-21(23(14-18)36-2)30-26-28-15-20(27)25(31-26)29-22-8-3-4-9-24(22)38(34,35)32-17-6-5-7-17/h3-4,8-11,14-15,17,19,32H,5-7,12-13,16H2,1-2H3,(H2,28,29,30,31)/t19-/m0/s1
InChIKeyXJOLFRKCWDVGQY-IBGZPJMESA-N
XLogP4.54
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.09
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide
CID 58235769
2-[[5-chloro-2-[2-ethoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide
CID 58235930
2-[[5-chloro-2-[2-ethoxy-4-[(3R)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]-methylamino]-N-cyclopentylbenzenesulfonamide
CID 67208557
2-[[5-chloro-2-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 11706885
2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide
CID 59737708
5-chloro-4-N-(2-cyclohexylsulfonylphenyl)-2-N-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyphenyl]pyrimidine-2,4-diamine
CID 11692889
2-[[5-chloro-2-[2-methoxy-4-[(1R)-1-pyrrolidin-2-ylethoxy]anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide
CID 68911622
5-chloro-4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2,4-dimethoxyphenyl)pyrimidine-2,4-diamine;1-methylpyrrolidine
CID 143003171
2-N-[2-ethoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-5-iodo-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 70797503
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
5-chloro-4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2,4-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 143003172
6-N-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 25254740

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide?
The IUPAC name of 2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide (CID 59737771) is 2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide.
What is the SMILES notation for 2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide?
The canonical SMILES for 2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide is COc1cc(O[C@H]2CCN(C)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NC2CCC2)n1.
What is the InChIKey of 2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide?
The InChIKey is XJOLFRKCWDVGQY-IBGZPJMESA-N. The full InChI is InChI=1S/C26H31ClN6O4S/c1-33-13-12-19(16-33)37-18-10-11-21(23(14-18)36-2)30-26-28-15-20(27)25(31-26)29-22-8-3-4-9-24(22)38(34,35)32-17-6-5-7-17/h3-4,8-11,14-15,17,19,32H,5-7,12-13,16H2,1-2H3,(H2,28,29,30,31)/t19-/m0/s1.
What are the key properties of 2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide?
2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide has a molecular weight of 559.09 g/mol, XLogP of 4.54, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide is sourced from PubChem (CID 59737771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).