2-[[5-chloro-2-[[5-(4-methylpiperazine-1-carbonyl)-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide

C28H35ClN6O4S — CID 58235938

IUPAC2-[[5-chloro-2-[[5-(4-methylpiperazine-1-carbonyl)-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCC(C)Oc1ccc(C(=O)N2CCN(C)CC2)cc1Cc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N(C)C)n1
InChIInChI=1S/C28H35ClN6O4S/c1-19(2)39-24-11-10-20(28(36)35-14-12-34(5)13-15-35)16-21(24)17-26-30-18-22(29)27(32-26)31-23-8-6-7-9-25(23)40(37,38)33(3)4/h6-11,16,18-19H,12-15,17H2,1-5H3,(H,30,31,32)
InChIKeyFCEVVZVMJAECLN-UHFFFAOYSA-N
MW587.15 g/mol
LogP3.89
Rot. Bonds9

About 2-[[5-chloro-2-[[5-(4-methylpiperazine-1-carbonyl)-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide

2-[[5-chloro-2-[[5-(4-methylpiperazine-1-carbonyl)-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 58235938) has the molecular formula C28H35ClN6O4S and a molecular weight of 587.15 g/mol. Its IUPAC name is 2-[[5-chloro-2-[[5-(4-methylpiperazine-1-carbonyl)-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[[5-(4-methylpiperazine-1-carbonyl)-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID58235938
Molecular FormulaC28H35ClN6O4S
Molecular Weight587.15 g/mol
Exact Mass586.21
IUPAC Name2-[[5-chloro-2-[[5-(4-methylpiperazine-1-carbonyl)-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCC(C)Oc1ccc(C(=O)N2CCN(C)CC2)cc1Cc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N(C)C)n1
InChIInChI=1S/C28H35ClN6O4S/c1-19(2)39-24-11-10-20(28(36)35-14-12-34(5)13-15-35)16-21(24)17-26-30-18-22(29)27(32-26)31-23-8-6-7-9-25(23)40(37,38)33(3)4/h6-11,16,18-19H,12-15,17H2,1-5H3,(H,30,31,32)
InChIKeyFCEVVZVMJAECLN-UHFFFAOYSA-N
XLogP3.89
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.15
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[5-chloro-2-[[5-(4-methylpiperazine-1-carbonyl)-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide with MolForge

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Related Compounds

2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide
CID 59737708
1-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-3-carboxamide
CID 59737648
2-[[5-chloro-2-[[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]-N-cyclobutylbenzamide
CID 58235750
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-methoxy-N,N-dimethyl-5-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 17027735
2-[[5-chloro-2-[4-(4-morpholin-4-ylpiperidin-1-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 11541879
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
2-[[5-chloro-2-[[7-(2,2-difluoroethylamino)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 25158760
[4-[[5-chloro-4-(2-cyclohexylsulfonylanilino)pyrimidin-2-yl]amino]-3-ethoxyphenyl]-morpholin-4-ylmethanone
CID 58235658
5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-(pyrrolidin-1-ylmethyl)benzamide
CID 59764514
2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methyl-N-propylbenzenesulfonamide
CID 11592150
1-[4-[[5-chloro-4-[2-(cyclopropylmethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-4-carboxamide
CID 59737625

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[[5-(4-methylpiperazine-1-carbonyl)-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-[[5-chloro-2-[[5-(4-methylpiperazine-1-carbonyl)-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 58235938) is 2-[[5-chloro-2-[[5-(4-methylpiperazine-1-carbonyl)-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-[[5-chloro-2-[[5-(4-methylpiperazine-1-carbonyl)-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-[[5-chloro-2-[[5-(4-methylpiperazine-1-carbonyl)-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is CC(C)Oc1ccc(C(=O)N2CCN(C)CC2)cc1Cc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N(C)C)n1.
What is the InChIKey of 2-[[5-chloro-2-[[5-(4-methylpiperazine-1-carbonyl)-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is FCEVVZVMJAECLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN6O4S/c1-19(2)39-24-11-10-20(28(36)35-14-12-34(5)13-15-35)16-21(24)17-26-30-18-22(29)27(32-26)31-23-8-6-7-9-25(23)40(37,38)33(3)4/h6-11,16,18-19H,12-15,17H2,1-5H3,(H,30,31,32).
What are the key properties of 2-[[5-chloro-2-[[5-(4-methylpiperazine-1-carbonyl)-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
2-[[5-chloro-2-[[5-(4-methylpiperazine-1-carbonyl)-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 587.15 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[[5-(4-methylpiperazine-1-carbonyl)-2-propan-2-yloxyphenyl]methyl]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 58235938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).