2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide

C27H32ClN7O4S — CID 59737708

IUPAC2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide
SMILESCOc1ccc(C(=O)N2CCN(C)CC2)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NC2CCC2)n1
InChIInChI=1S/C27H32ClN7O4S/c1-34-12-14-35(15-13-34)26(36)18-10-11-23(39-2)22(16-18)31-27-29-17-20(28)25(32-27)30-21-8-3-4-9-24(21)40(37,38)33-19-6-5-7-19/h3-4,8-11,16-17,19,33H,5-7,12-15H2,1-2H3,(H2,29,30,31,32)
InChIKeyDTRQKQUMGIFPQV-UHFFFAOYSA-N
MW586.12 g/mol
LogP3.84
Rot. Bonds9

About 2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide

2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide (PubChem CID 59737708) has the molecular formula C27H32ClN7O4S and a molecular weight of 586.12 g/mol. Its IUPAC name is 2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide
PubChem CID59737708
Molecular FormulaC27H32ClN7O4S
Molecular Weight586.12 g/mol
Exact Mass585.19
IUPAC Name2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide
SMILESCOc1ccc(C(=O)N2CCN(C)CC2)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NC2CCC2)n1
InChIInChI=1S/C27H32ClN7O4S/c1-34-12-14-35(15-13-34)26(36)18-10-11-23(39-2)22(16-18)31-27-29-17-20(28)25(32-27)30-21-8-3-4-9-24(21)40(37,38)33-19-6-5-7-19/h3-4,8-11,16-17,19,33H,5-7,12-15H2,1-2H3,(H2,29,30,31,32)
InChIKeyDTRQKQUMGIFPQV-UHFFFAOYSA-N
XLogP3.84
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.12
LogP ≤ 53.84
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-cyclobutylbenzenesulfonamide
CID 59737771
2-[8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 66829528
[4-[[5-chloro-4-(2-cyclohexylsulfonylanilino)pyrimidin-2-yl]amino]-3-ethoxyphenyl]-morpholin-4-ylmethanone
CID 58235658
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-5-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide
CID 58235519
2-[[5-chloro-2-[[7-methoxy-3-(2-methylsulfonylethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 66829978
2-[[5-chloro-2-[[5-(4-methylpiperazine-1-carbonyl)-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 58235938
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 58539126
[2-(5-chloro-2-methoxyanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 109253752
5-chloro-2-N-(6-methoxy-1-methyl-3,4-dihydro-2H-quinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129048495
2-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-8-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanol
CID 122186949
N-cyclopentyl-2-methoxy-5-(piperidine-1-carbonyl)benzenesulfonamide
CID 4060589

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide?
The IUPAC name of 2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide (CID 59737708) is 2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide.
What is the SMILES notation for 2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide?
The canonical SMILES for 2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide is COc1ccc(C(=O)N2CCN(C)CC2)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NC2CCC2)n1.
What is the InChIKey of 2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide?
The InChIKey is DTRQKQUMGIFPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O4S/c1-34-12-14-35(15-13-34)26(36)18-10-11-23(39-2)22(16-18)31-27-29-17-20(28)25(32-27)30-21-8-3-4-9-24(21)40(37,38)33-19-6-5-7-19/h3-4,8-11,16-17,19,33H,5-7,12-15H2,1-2H3,(H2,29,30,31,32).
What are the key properties of 2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide?
2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide has a molecular weight of 586.12 g/mol, XLogP of 3.84, 9 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-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide is sourced from PubChem (CID 59737708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).