2-[[5-chloro-2-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide

C27H35ClN6O4S — CID 11706885

IUPAC2-[[5-chloro-2-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
SMILESCCOc1cc(OC2CCN(CC)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NC(C)C)n1
InChIInChI=1S/C27H35ClN6O4S/c1-5-34-14-13-20(17-34)38-19-11-12-22(24(15-19)37-6-2)31-27-29-16-21(28)26(32-27)30-23-9-7-8-10-25(23)39(35,36)33-18(3)4/h7-12,15-16,18,20,33H,5-6,13-14,17H2,1-4H3,(H2,29,30,31,32)
InChIKeyQLSPSQXLLCZGEX-UHFFFAOYSA-N
MW575.14 g/mol
LogP5.18
Rot. Bonds12

About 2-[[5-chloro-2-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide

2-[[5-chloro-2-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide (PubChem CID 11706885) has the molecular formula C27H35ClN6O4S and a molecular weight of 575.14 g/mol. Its IUPAC name is 2-[[5-chloro-2-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
PubChem CID11706885
Molecular FormulaC27H35ClN6O4S
Molecular Weight575.14 g/mol
Exact Mass574.21
IUPAC Name2-[[5-chloro-2-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
SMILESCCOc1cc(OC2CCN(CC)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NC(C)C)n1
InChIInChI=1S/C27H35ClN6O4S/c1-5-34-14-13-20(17-34)38-19-11-12-22(24(15-19)37-6-2)31-27-29-16-21(28)26(32-27)30-23-9-7-8-10-25(23)39(35,36)33-18(3)4/h7-12,15-16,18,20,33H,5-6,13-14,17H2,1-4H3,(H2,29,30,31,32)
InChIKeyQLSPSQXLLCZGEX-UHFFFAOYSA-N
XLogP5.18
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.14
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[5-chloro-2-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-ethoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide
CID 58235930
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-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 59737770
2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide
CID 59737771
5-chloro-2-N-[4-(1-ethylpyrrolidin-3-yl)oxy-2-methylphenyl]-4-N-[2-(2-methylpropyl)phenyl]pyrimidine-2,4-diamine
CID 58235581
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-[(3R)-3-methylpyrrolidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 59737649
2-[[5-chloro-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide
CID 59737632
2-[[5-chloro-2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide
CID 58235627
5-chloro-2-N-[2-ethoxy-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 58235924

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 2-[[5-chloro-2-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide (CID 11706885) is 2-[[5-chloro-2-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 2-[[5-chloro-2-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 2-[[5-chloro-2-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide is CCOc1cc(OC2CCN(CC)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NC(C)C)n1.
What is the InChIKey of 2-[[5-chloro-2-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is QLSPSQXLLCZGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN6O4S/c1-5-34-14-13-20(17-34)38-19-11-12-22(24(15-19)37-6-2)31-27-29-16-21(28)26(32-27)30-23-9-7-8-10-25(23)39(35,36)33-18(3)4/h7-12,15-16,18,20,33H,5-6,13-14,17H2,1-4H3,(H2,29,30,31,32).
What are the key properties of 2-[[5-chloro-2-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide?
2-[[5-chloro-2-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 575.14 g/mol, XLogP of 5.18, 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-ethylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 11706885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).