3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide

C25H30N6O3S — CID 89190601

IUPAC3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide
SMILESC=C(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(OC4CCNCC4)cc3)ncc2C)c1
InChIInChI=1S/C25H30N6O3S/c1-17(2)31-35(32,33)23-6-4-5-20(15-23)28-24-18(3)16-27-25(30-24)29-19-7-9-21(10-8-19)34-22-11-13-26-14-12-22/h4-10,15-16,22,26,31H,1,11-14H2,2-3H3,(H2,27,28,29,30)
InChIKeyUDFAFNWNWRPXPU-UHFFFAOYSA-N
MW494.62 g/mol
LogP4.21
Rot. Bonds9

About 3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide

3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide (PubChem CID 89190601) has the molecular formula C25H30N6O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is 3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide
PubChem CID89190601
Molecular FormulaC25H30N6O3S
Molecular Weight494.62 g/mol
Exact Mass494.21
IUPAC Name3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide
SMILESC=C(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(OC4CCNCC4)cc3)ncc2C)c1
InChIInChI=1S/C25H30N6O3S/c1-17(2)31-35(32,33)23-6-4-5-20(15-23)28-24-18(3)16-27-25(30-24)29-19-7-9-21(10-8-19)34-22-11-13-26-14-12-22/h4-10,15-16,22,26,31H,1,11-14H2,2-3H3,(H2,27,28,29,30)
InChIKeyUDFAFNWNWRPXPU-UHFFFAOYSA-N
XLogP4.21
TPSA117.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide?
The IUPAC name of 3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide (CID 89190601) is 3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide?
The canonical SMILES for 3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide is C=C(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(OC4CCNCC4)cc3)ncc2C)c1.
What is the InChIKey of 3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide?
The InChIKey is UDFAFNWNWRPXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3S/c1-17(2)31-35(32,33)23-6-4-5-20(15-23)28-24-18(3)16-27-25(30-24)29-19-7-9-21(10-8-19)34-22-11-13-26-14-12-22/h4-10,15-16,22,26,31H,1,11-14H2,2-3H3,(H2,27,28,29,30).
What are the key properties of 3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide?
3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide has a molecular weight of 494.62 g/mol, XLogP of 4.21, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide is sourced from PubChem (CID 89190601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).