2-[[5-chloro-2-[2-ethoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide

C27H33ClN6O4S — CID 58235930

IUPAC2-[[5-chloro-2-[2-ethoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide
SMILESCCOc1cc(OC2CCN(C)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NCC2CC2)n1
InChIInChI=1S/C27H33ClN6O4S/c1-3-37-24-14-19(38-20-12-13-34(2)17-20)10-11-22(24)32-27-29-16-21(28)26(33-27)31-23-6-4-5-7-25(23)39(35,36)30-15-18-8-9-18/h4-7,10-11,14,16,18,20,30H,3,8-9,12-13,15,17H2,1-2H3,(H2,29,31,32,33)
InChIKeyJQDMFNREMMQLLX-UHFFFAOYSA-N
MW573.12 g/mol
LogP4.79
Rot. Bonds12

About 2-[[5-chloro-2-[2-ethoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide

2-[[5-chloro-2-[2-ethoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide (PubChem CID 58235930) has the molecular formula C27H33ClN6O4S and a molecular weight of 573.12 g/mol. Its IUPAC name is 2-[[5-chloro-2-[2-ethoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[2-ethoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide
PubChem CID58235930
Molecular FormulaC27H33ClN6O4S
Molecular Weight573.12 g/mol
Exact Mass572.20
IUPAC Name2-[[5-chloro-2-[2-ethoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide
SMILESCCOc1cc(OC2CCN(C)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NCC2CC2)n1
InChIInChI=1S/C27H33ClN6O4S/c1-3-37-24-14-19(38-20-12-13-34(2)17-20)10-11-22(24)32-27-29-16-21(28)26(33-27)31-23-6-4-5-7-25(23)39(35,36)30-15-18-8-9-18/h4-7,10-11,14,16,18,20,30H,3,8-9,12-13,15,17H2,1-2H3,(H2,29,31,32,33)
InChIKeyJQDMFNREMMQLLX-UHFFFAOYSA-N
XLogP4.79
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.12
LogP ≤ 54.79
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-ethylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 11706885
2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide
CID 59737771
2-[[5-chloro-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide
CID 59737632
5-chloro-4-N-(2-cyclohexylsulfonylphenyl)-2-N-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyphenyl]pyrimidine-2,4-diamine
CID 11692889
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
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-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide
CID 58235627
2-[[5-chloro-2-[2-ethoxy-4-[(3R)-3-methylpyrrolidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 59737649
2-[[5-chloro-2-[2-ethoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 59737770
1-[4-[[5-chloro-4-[2-(cyclopropylmethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-4-carboxamide
CID 59737625
2-[[5-chloro-2-[2-methoxy-4-[(1R)-1-pyrrolidin-2-ylethoxy]anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide
CID 68911622

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[2-ethoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide?
The IUPAC name of 2-[[5-chloro-2-[2-ethoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide (CID 58235930) is 2-[[5-chloro-2-[2-ethoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-[[5-chloro-2-[2-ethoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide?
The canonical SMILES for 2-[[5-chloro-2-[2-ethoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide is CCOc1cc(OC2CCN(C)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NCC2CC2)n1.
What is the InChIKey of 2-[[5-chloro-2-[2-ethoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide?
The InChIKey is JQDMFNREMMQLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN6O4S/c1-3-37-24-14-19(38-20-12-13-34(2)17-20)10-11-22(24)32-27-29-16-21(28)26(33-27)31-23-6-4-5-7-25(23)39(35,36)30-15-18-8-9-18/h4-7,10-11,14,16,18,20,30H,3,8-9,12-13,15,17H2,1-2H3,(H2,29,31,32,33).
What are the key properties of 2-[[5-chloro-2-[2-ethoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide?
2-[[5-chloro-2-[2-ethoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide has a molecular weight of 573.12 g/mol, XLogP of 4.79, 12 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-ethoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide is sourced from PubChem (CID 58235930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).