4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-phenylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide

C31H32N6O3S — CID 147708249

IUPAC4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-phenylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1-c1ccccc1
InChIInChI=1S/C31H32N6O3S/c1-21-16-24(18-32)17-22(2)29(21)40-30-28(25-6-4-3-5-7-25)19-34-31(36-30)35-26-12-14-37(15-13-26)20-23-8-10-27(11-9-23)41(33,38)39/h3-11,16-17,19,26H,12-15,20H2,1-2H3,(H2,33,38,39)(H,34,35,36)
InChIKeyGUEXWVHPAPHTIS-UHFFFAOYSA-N
MW568.70 g/mol
LogP5.15
Rot. Bonds8

About 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-phenylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide

4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-phenylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide (PubChem CID 147708249) has the molecular formula C31H32N6O3S and a molecular weight of 568.70 g/mol. Its IUPAC name is 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-phenylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-phenylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
PubChem CID147708249
Molecular FormulaC31H32N6O3S
Molecular Weight568.70 g/mol
Exact Mass568.23
IUPAC Name4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-phenylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1-c1ccccc1
InChIInChI=1S/C31H32N6O3S/c1-21-16-24(18-32)17-22(2)29(21)40-30-28(25-6-4-3-5-7-25)19-34-31(36-30)35-26-12-14-37(15-13-26)20-23-8-10-27(11-9-23)41(33,38)39/h3-11,16-17,19,26H,12-15,20H2,1-2H3,(H2,33,38,39)(H,34,35,36)
InChIKeyGUEXWVHPAPHTIS-UHFFFAOYSA-N
XLogP5.15
TPSA134.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.70
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-phenylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-phenylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide (CID 147708249) is 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-phenylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-phenylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-phenylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1-c1ccccc1.
What is the InChIKey of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-phenylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide?
The InChIKey is GUEXWVHPAPHTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3S/c1-21-16-24(18-32)17-22(2)29(21)40-30-28(25-6-4-3-5-7-25)19-34-31(36-30)35-26-12-14-37(15-13-26)20-23-8-10-27(11-9-23)41(33,38)39/h3-11,16-17,19,26H,12-15,20H2,1-2H3,(H2,33,38,39)(H,34,35,36).
What are the key properties of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-phenylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide?
4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-phenylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide has a molecular weight of 568.70 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-phenylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 147708249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).