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

C24H28ClFN6O2S — CID 70685609

IUPAC2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide
SMILESCN1CCN(Cc2ccc(Nc3ncc(Cl)c(-c4ccc(F)cc4S(=O)(=O)N(C)C)n3)cc2)CC1
InChIInChI=1S/C24H28ClFN6O2S/c1-30(2)35(33,34)22-14-18(26)6-9-20(22)23-21(25)15-27-24(29-23)28-19-7-4-17(5-8-19)16-32-12-10-31(3)11-13-32/h4-9,14-15H,10-13,16H2,1-3H3,(H,27,28,29)
InChIKeyFAFKQPHWLBYNEY-UHFFFAOYSA-N
MW519.05 g/mol
LogP3.68
Rot. Bonds7

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

2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide (PubChem CID 70685609) has the molecular formula C24H28ClFN6O2S and a molecular weight of 519.05 g/mol. Its IUPAC name is 2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide
PubChem CID70685609
Molecular FormulaC24H28ClFN6O2S
Molecular Weight519.05 g/mol
Exact Mass518.17
IUPAC Name2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide
SMILESCN1CCN(Cc2ccc(Nc3ncc(Cl)c(-c4ccc(F)cc4S(=O)(=O)N(C)C)n3)cc2)CC1
InChIInChI=1S/C24H28ClFN6O2S/c1-30(2)35(33,34)22-14-18(26)6-9-20(22)23-21(25)15-27-24(29-23)28-19-7-4-17(5-8-19)16-32-12-10-31(3)11-13-32/h4-9,14-15H,10-13,16H2,1-3H3,(H,27,28,29)
InChIKeyFAFKQPHWLBYNEY-UHFFFAOYSA-N
XLogP3.68
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.05
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide (CID 70685609) is 2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide is CN1CCN(Cc2ccc(Nc3ncc(Cl)c(-c4ccc(F)cc4S(=O)(=O)N(C)C)n3)cc2)CC1.
What is the InChIKey of 2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide?
The InChIKey is FAFKQPHWLBYNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN6O2S/c1-30(2)35(33,34)22-14-18(26)6-9-20(22)23-21(25)15-27-24(29-23)28-19-7-4-17(5-8-19)16-32-12-10-31(3)11-13-32/h4-9,14-15H,10-13,16H2,1-3H3,(H,27,28,29).
What are the key properties of 2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide?
2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide has a molecular weight of 519.05 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-fluoro-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 70685609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).