2-[[5-chloro-2-[2-methoxy-4-[(1R)-1-pyrrolidin-2-ylethoxy]anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide

C27H35ClN6O4S — CID 68911622

IUPAC2-[[5-chloro-2-[2-methoxy-4-[(1R)-1-pyrrolidin-2-ylethoxy]anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide
SMILESCOc1cc(O[C@H](C)C2CCCN2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NCC(C)C)n1
InChIInChI=1S/C27H35ClN6O4S/c1-17(2)15-31-39(35,36)25-10-6-5-8-23(25)32-26-20(28)16-30-27(34-26)33-22-12-11-19(14-24(22)37-4)38-18(3)21-9-7-13-29-21/h5-6,8,10-12,14,16-18,21,29,31H,7,9,13,15H2,1-4H3,(H2,30,32,33,34)/t18-,21?/m1/s1
InChIKeyZADNIBFGDMNDNT-ITUIMRKVSA-N
MW575.14 g/mol
LogP5.08
Rot. Bonds12

About 2-[[5-chloro-2-[2-methoxy-4-[(1R)-1-pyrrolidin-2-ylethoxy]anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide

2-[[5-chloro-2-[2-methoxy-4-[(1R)-1-pyrrolidin-2-ylethoxy]anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 68911622) 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-[(1R)-1-pyrrolidin-2-ylethoxy]anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[2-methoxy-4-[(1R)-1-pyrrolidin-2-ylethoxy]anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide
PubChem CID68911622
Molecular FormulaC27H35ClN6O4S
Molecular Weight575.14 g/mol
Exact Mass574.21
IUPAC Name2-[[5-chloro-2-[2-methoxy-4-[(1R)-1-pyrrolidin-2-ylethoxy]anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide
SMILESCOc1cc(O[C@H](C)C2CCCN2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NCC(C)C)n1
InChIInChI=1S/C27H35ClN6O4S/c1-17(2)15-31-39(35,36)25-10-6-5-8-23(25)32-26-20(28)16-30-27(34-26)33-22-12-11-19(14-24(22)37-4)38-18(3)21-9-7-13-29-21/h5-6,8,10-12,14,16-18,21,29,31H,7,9,13,15H2,1-4H3,(H2,30,32,33,34)/t18-,21?/m1/s1
InChIKeyZADNIBFGDMNDNT-ITUIMRKVSA-N
XLogP5.08
TPSA126.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.14
LogP ≤ 55.08
H-Bond Donors ≤ 54
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-cyclobutylbenzenesulfonamide
CID 59737771
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-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide
CID 58235627
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-ethoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide
CID 58235930
2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]sulfonyl-1-(4-methylpiperidin-1-yl)ethanone
CID 162672561
N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(dimethylamino)acetamide
CID 145195384
1-[4-[[5-chloro-4-[2-(cyclopropylmethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-4-carboxamide
CID 59737625
5-chloro-4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2,4-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 143003172
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzenesulfonamide
CID 11577707
5-chloro-2-N-(7-methoxy-1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129048550
1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(2-oxo-2-piperidin-1-ylethyl)imidazolidin-2-one
CID 155541352

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[2-methoxy-4-[(1R)-1-pyrrolidin-2-ylethoxy]anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 2-[[5-chloro-2-[2-methoxy-4-[(1R)-1-pyrrolidin-2-ylethoxy]anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide (CID 68911622) is 2-[[5-chloro-2-[2-methoxy-4-[(1R)-1-pyrrolidin-2-ylethoxy]anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 2-[[5-chloro-2-[2-methoxy-4-[(1R)-1-pyrrolidin-2-ylethoxy]anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 2-[[5-chloro-2-[2-methoxy-4-[(1R)-1-pyrrolidin-2-ylethoxy]anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide is COc1cc(O[C@H](C)C2CCCN2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NCC(C)C)n1.
What is the InChIKey of 2-[[5-chloro-2-[2-methoxy-4-[(1R)-1-pyrrolidin-2-ylethoxy]anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is ZADNIBFGDMNDNT-ITUIMRKVSA-N. The full InChI is InChI=1S/C27H35ClN6O4S/c1-17(2)15-31-39(35,36)25-10-6-5-8-23(25)32-26-20(28)16-30-27(34-26)33-22-12-11-19(14-24(22)37-4)38-18(3)21-9-7-13-29-21/h5-6,8,10-12,14,16-18,21,29,31H,7,9,13,15H2,1-4H3,(H2,30,32,33,34)/t18-,21?/m1/s1.
What are the key properties of 2-[[5-chloro-2-[2-methoxy-4-[(1R)-1-pyrrolidin-2-ylethoxy]anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide?
2-[[5-chloro-2-[2-methoxy-4-[(1R)-1-pyrrolidin-2-ylethoxy]anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 575.14 g/mol, XLogP of 5.08, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[2-methoxy-4-[(1R)-1-pyrrolidin-2-ylethoxy]anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 68911622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).