(4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carboxylate;dihydrochloride

C28H39Cl2N9O4 — CID 10189552

About (4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carboxylate;dihydrochloride

(4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carboxylate;dihydrochloride (PubChem CID 10189552) has the molecular formula C28H39Cl2N9O4 and a molecular weight of 636.59 g/mol. Its IUPAC name is (4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carboxylate;dihydrochloride.

Molecular Properties

• Compound Name: (4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carboxylate;dihydrochloride
• PubChem CID: 10189552
• Molecular Formula: C28H39Cl2N9O4
• Molecular Weight: 636.59 g/mol
• Exact Mass: 635.25
• IUPAC Name: (4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carboxylate;dihydrochloride
• SMILES: Cl.Cl.NC1CCC(Nc2nc(NC3CCN(C(=O)Oc4ccc([N+](=O)[O-])cc4)CC3)c3ncn(C4CCCC4)c3n2)CC1
• InChI: InChI=1S/C28H37N9O4.2ClH/c29-18-5-7-19(8-6-18)32-27-33-25(24-26(34-27)36(17-30-24)21-3-1-2-4-21)31-20-13-15-35(16-14-20)28(38)41-23-11-9-22(10-12-23)37(39)40;;/h9-12,17-21H,1-8,13-16,29H2,(H2,31,32,33,34);2*1H
• InChIKey: MAPCFEFFKVKXDO-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 166.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	636.59
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carboxylate;dihydrochloride?

The IUPAC name of (4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carboxylate;dihydrochloride (CID 10189552) is (4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carboxylate;dihydrochloride.

What is the SMILES notation for (4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carboxylate;dihydrochloride?

The canonical SMILES for (4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carboxylate;dihydrochloride is Cl.Cl.NC1CCC(Nc2nc(NC3CCN(C(=O)Oc4ccc([N+](=O)[O-])cc4)CC3)c3ncn(C4CCCC4)c3n2)CC1.

What is the InChIKey of (4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carboxylate;dihydrochloride?

The InChIKey is MAPCFEFFKVKXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N9O4.2ClH/c29-18-5-7-19(8-6-18)32-27-33-25(24-26(34-27)36(17-30-24)21-3-1-2-4-21)31-20-13-15-35(16-14-20)28(38)41-23-11-9-22(10-12-23)37(39)40;;/h9-12,17-21H,1-8,13-16,29H2,(H2,31,32,33,34);2*1H.

What are the key properties of (4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carboxylate;dihydrochloride?

(4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carboxylate;dihydrochloride has a molecular weight of 636.59 g/mol, XLogP of 5.45, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carboxylate;dihydrochloride is sourced from PubChem (CID 10189552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).