2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide

C23H28ClN7O2S — CID 70685611

IUPAC2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1
InChIInChI=1S/C23H28ClN7O2S/c1-29(2)34(32,33)21-7-5-4-6-20(21)27-22-19(24)16-25-23(28-22)26-17-8-10-18(11-9-17)31-14-12-30(3)13-15-31/h4-11,16H,12-15H2,1-3H3,(H2,25,26,27,28)
InChIKeyDUVYKNYFBDYPNC-UHFFFAOYSA-N
MW502.04 g/mol
LogP3.62
Rot. Bonds7

About 2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide

2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 70685611) has the molecular formula C23H28ClN7O2S and a molecular weight of 502.04 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID70685611
Molecular FormulaC23H28ClN7O2S
Molecular Weight502.04 g/mol
Exact Mass501.17
IUPAC Name2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1
InChIInChI=1S/C23H28ClN7O2S/c1-29(2)34(32,33)21-7-5-4-6-20(21)27-22-19(24)16-25-23(28-22)26-17-8-10-18(11-9-17)31-14-12-30(3)13-15-31/h4-11,16H,12-15H2,1-3H3,(H2,25,26,27,28)
InChIKeyDUVYKNYFBDYPNC-UHFFFAOYSA-N
XLogP3.62
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.04
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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TG101209
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Bisanilinopyrimidine, 9n
CID 70702161
BRD4-Kinases-IN-3
CID 124081170
US11643396, Example MA4-022-2
CID 124081171
2-Methyl-~{n}-[3-[[5-Methyl-2-[[4-(4-Methylpiperazin-1-Yl)phenyl]amino]pyrimidin-4-Yl]amino]phenyl]propane-2-Sulfonamide
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US11643396, Example SG3-014
CID 124081169
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
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5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[4-(thiomorpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
CID 168270325
5-chloro-N2-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-N4-(2-(pyrrolidin-1-ylsulfonyl)phenyl)pyrimidine-2,4-diamine
CID 56839177

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 70685611) is 2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.
What is the InChIKey of 2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is DUVYKNYFBDYPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN7O2S/c1-29(2)34(32,33)21-7-5-4-6-20(21)27-22-19(24)16-25-23(28-22)26-17-8-10-18(11-9-17)31-14-12-30(3)13-15-31/h4-11,16H,12-15H2,1-3H3,(H2,25,26,27,28).
What are the key properties of 2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 502.04 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 70685611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).