3-amino-N-[4-(2-piperidin-3-ylphenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide

C30H33N5O3S — CID 170397168

About 3-amino-N-[4-(2-piperidin-3-ylphenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide

3-amino-N-[4-(2-piperidin-3-ylphenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide (PubChem CID 170397168) has the molecular formula C30H33N5O3S and a molecular weight of 543.69 g/mol. Its IUPAC name is 3-amino-N-[4-(2-piperidin-3-ylphenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-amino-N-[4-(2-piperidin-3-ylphenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
• PubChem CID: 170397168
• Molecular Formula: C30H33N5O3S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.23
• IUPAC Name: 3-amino-N-[4-(2-piperidin-3-ylphenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
• SMILES: CC(C)c1ccccc1-c1cc(Oc2ccccc2C2CCCNC2)nc(NS(=O)(=O)c2cccc(N)c2)n1
• InChI: InChI=1S/C30H33N5O3S/c1-20(2)24-12-3-4-14-26(24)27-18-29(38-28-15-6-5-13-25(28)21-9-8-16-32-19-21)34-30(33-27)35-39(36,37)23-11-7-10-22(31)17-23/h3-7,10-15,17-18,20-21,32H,8-9,16,19,31H2,1-2H3,(H,33,34,35)
• InChIKey: QAYYMLVVRSCIHU-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 119.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(2-piperidin-3-ylphenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide?

The IUPAC name of 3-amino-N-[4-(2-piperidin-3-ylphenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide (CID 170397168) is 3-amino-N-[4-(2-piperidin-3-ylphenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide.

What is the SMILES notation for 3-amino-N-[4-(2-piperidin-3-ylphenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide?

The canonical SMILES for 3-amino-N-[4-(2-piperidin-3-ylphenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide is CC(C)c1ccccc1-c1cc(Oc2ccccc2C2CCCNC2)nc(NS(=O)(=O)c2cccc(N)c2)n1.

What is the InChIKey of 3-amino-N-[4-(2-piperidin-3-ylphenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide?

The InChIKey is QAYYMLVVRSCIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3S/c1-20(2)24-12-3-4-14-26(24)27-18-29(38-28-15-6-5-13-25(28)21-9-8-16-32-19-21)34-30(33-27)35-39(36,37)23-11-7-10-22(31)17-23/h3-7,10-15,17-18,20-21,32H,8-9,16,19,31H2,1-2H3,(H,33,34,35).

What are the key properties of 3-amino-N-[4-(2-piperidin-3-ylphenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide?

3-amino-N-[4-(2-piperidin-3-ylphenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide has a molecular weight of 543.69 g/mol, XLogP of 5.91, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[4-(2-piperidin-3-ylphenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 170397168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).