4-(azepan-1-yl)-N-[1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]pyrrolidin-3-yl]pyrimidin-2-amine

C25H35N7O4S — CID 66904483

About 4-(azepan-1-yl)-N-[1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]pyrrolidin-3-yl]pyrimidin-2-amine

4-(azepan-1-yl)-N-[1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]pyrrolidin-3-yl]pyrimidin-2-amine (PubChem CID 66904483) has the molecular formula C25H35N7O4S and a molecular weight of 529.67 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]pyrrolidin-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(azepan-1-yl)-N-[1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]pyrrolidin-3-yl]pyrimidin-2-amine
• PubChem CID: 66904483
• Molecular Formula: C25H35N7O4S
• Molecular Weight: 529.67 g/mol
• Exact Mass: 529.25
• IUPAC Name: 4-(azepan-1-yl)-N-[1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]pyrrolidin-3-yl]pyrimidin-2-amine
• SMILES: O=[N+]([O-])c1ccc(S(=O)(=O)N2CCCC(N3CCC(Nc4nccc(N5CCCCCC5)n4)C3)C2)cc1
• InChI: InChI=1S/C25H35N7O4S/c33-32(34)21-7-9-23(10-8-21)37(35,36)31-16-5-6-22(19-31)30-17-12-20(18-30)27-25-26-13-11-24(28-25)29-14-3-1-2-4-15-29/h7-11,13,20,22H,1-6,12,14-19H2,(H,26,27,28)
• InChIKey: YWQPAZHWVHPCBA-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 124.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.67
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]pyrrolidin-3-yl]pyrimidin-2-amine?

The IUPAC name of 4-(azepan-1-yl)-N-[1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]pyrrolidin-3-yl]pyrimidin-2-amine (CID 66904483) is 4-(azepan-1-yl)-N-[1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]pyrrolidin-3-yl]pyrimidin-2-amine.

What is the SMILES notation for 4-(azepan-1-yl)-N-[1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]pyrrolidin-3-yl]pyrimidin-2-amine?

The canonical SMILES for 4-(azepan-1-yl)-N-[1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]pyrrolidin-3-yl]pyrimidin-2-amine is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCCC(N3CCC(Nc4nccc(N5CCCCCC5)n4)C3)C2)cc1.

What is the InChIKey of 4-(azepan-1-yl)-N-[1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]pyrrolidin-3-yl]pyrimidin-2-amine?

The InChIKey is YWQPAZHWVHPCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O4S/c33-32(34)21-7-9-23(10-8-21)37(35,36)31-16-5-6-22(19-31)30-17-12-20(18-30)27-25-26-13-11-24(28-25)29-14-3-1-2-4-15-29/h7-11,13,20,22H,1-6,12,14-19H2,(H,26,27,28).

What are the key properties of 4-(azepan-1-yl)-N-[1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]pyrrolidin-3-yl]pyrimidin-2-amine?

4-(azepan-1-yl)-N-[1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]pyrrolidin-3-yl]pyrimidin-2-amine has a molecular weight of 529.67 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-yl)-N-[1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]pyrrolidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 66904483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).