3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(2,5-dimethylpyrrolidin-1-yl)-N-methylbenzenesulfonamide

C23H27ClN6O2S — CID 71139306

IUPAC3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(2,5-dimethylpyrrolidin-1-yl)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2C(C)CCC2C)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1
InChIInChI=1S/C23H27ClN6O2S/c1-15-4-5-16(2)30(15)21-11-10-19(33(31,32)25-3)12-20(21)29-23-13-22(26-14-27-23)28-18-8-6-17(24)7-9-18/h6-16,25H,4-5H2,1-3H3,(H2,26,27,28,29)
InChIKeyBIAVCXZCQOKVLE-UHFFFAOYSA-N
MW487.03 g/mol
LogP4.90
Rot. Bonds7

About 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(2,5-dimethylpyrrolidin-1-yl)-N-methylbenzenesulfonamide

3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(2,5-dimethylpyrrolidin-1-yl)-N-methylbenzenesulfonamide (PubChem CID 71139306) has the molecular formula C23H27ClN6O2S and a molecular weight of 487.03 g/mol. Its IUPAC name is 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(2,5-dimethylpyrrolidin-1-yl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(2,5-dimethylpyrrolidin-1-yl)-N-methylbenzenesulfonamide
PubChem CID71139306
Molecular FormulaC23H27ClN6O2S
Molecular Weight487.03 g/mol
Exact Mass486.16
IUPAC Name3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(2,5-dimethylpyrrolidin-1-yl)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2C(C)CCC2C)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1
InChIInChI=1S/C23H27ClN6O2S/c1-15-4-5-16(2)30(15)21-11-10-19(33(31,32)25-3)12-20(21)29-23-13-22(26-14-27-23)28-18-8-6-17(24)7-9-18/h6-16,25H,4-5H2,1-3H3,(H2,26,27,28,29)
InChIKeyBIAVCXZCQOKVLE-UHFFFAOYSA-N
XLogP4.90
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.03
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(2,5-dimethylpyrrolidin-1-yl)-N-methylbenzenesulfonamide?
The IUPAC name of 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(2,5-dimethylpyrrolidin-1-yl)-N-methylbenzenesulfonamide (CID 71139306) is 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(2,5-dimethylpyrrolidin-1-yl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(2,5-dimethylpyrrolidin-1-yl)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(2,5-dimethylpyrrolidin-1-yl)-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(N2C(C)CCC2C)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1.
What is the InChIKey of 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(2,5-dimethylpyrrolidin-1-yl)-N-methylbenzenesulfonamide?
The InChIKey is BIAVCXZCQOKVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O2S/c1-15-4-5-16(2)30(15)21-11-10-19(33(31,32)25-3)12-20(21)29-23-13-22(26-14-27-23)28-18-8-6-17(24)7-9-18/h6-16,25H,4-5H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(2,5-dimethylpyrrolidin-1-yl)-N-methylbenzenesulfonamide?
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(2,5-dimethylpyrrolidin-1-yl)-N-methylbenzenesulfonamide has a molecular weight of 487.03 g/mol, XLogP of 4.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(2,5-dimethylpyrrolidin-1-yl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 71139306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).