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

C27H35ClN6O4S — CID 58235769

IUPAC2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)NS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(O[C@H]3CCN(C)C3)cc2OC)ncc1Cl
InChIInChI=1S/C27H35ClN6O4S/c1-5-18(6-2)33-39(35,36)25-10-8-7-9-23(25)30-26-21(28)16-29-27(32-26)31-22-12-11-19(15-24(22)37-4)38-20-13-14-34(3)17-20/h7-12,15-16,18,20,33H,5-6,13-14,17H2,1-4H3,(H2,29,30,31,32)/t20-/m0/s1
InChIKeyUOUMNCDDFNFBNG-FQEVSTJZSA-N
MW575.14 g/mol
LogP5.18
Rot. Bonds12

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

2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide (PubChem CID 58235769) has the molecular formula C27H35ClN6O4S and a molecular weight of 575.14 g/mol. Its IUPAC name is 2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide
PubChem CID58235769
Molecular FormulaC27H35ClN6O4S
Molecular Weight575.14 g/mol
Exact Mass574.21
IUPAC Name2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)NS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(O[C@H]3CCN(C)C3)cc2OC)ncc1Cl
InChIInChI=1S/C27H35ClN6O4S/c1-5-18(6-2)33-39(35,36)25-10-8-7-9-23(25)30-26-21(28)16-29-27(32-26)31-22-12-11-19(15-24(22)37-4)38-20-13-14-34(3)17-20/h7-12,15-16,18,20,33H,5-6,13-14,17H2,1-4H3,(H2,29,30,31,32)/t20-/m0/s1
InChIKeyUOUMNCDDFNFBNG-FQEVSTJZSA-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-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide with MolForge

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Related Compounds

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-[2-ethoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide
CID 58235930
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-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide
CID 58235519
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-[(3R)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]-methylamino]-N-cyclopentylbenzenesulfonamide
CID 67208557
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-methoxy-4-[(1R)-1-pyrrolidin-2-ylethoxy]anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide
CID 68911622
2-[[5-chloro-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide
CID 59737632
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
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
2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methyl-N-propylbenzenesulfonamide
CID 11592150

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-pentan-3-ylbenzenesulfonamide?
The IUPAC name of 2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide (CID 58235769) is 2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide.
What is the SMILES notation for 2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide?
The canonical SMILES for 2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide is CCC(CC)NS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(O[C@H]3CCN(C)C3)cc2OC)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide?
The InChIKey is UOUMNCDDFNFBNG-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H35ClN6O4S/c1-5-18(6-2)33-39(35,36)25-10-8-7-9-23(25)30-26-21(28)16-29-27(32-26)31-22-12-11-19(15-24(22)37-4)38-20-13-14-34(3)17-20/h7-12,15-16,18,20,33H,5-6,13-14,17H2,1-4H3,(H2,29,30,31,32)/t20-/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-pentan-3-ylbenzenesulfonamide?
2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-pentan-3-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-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide is sourced from PubChem (CID 58235769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).