7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[3-(4-propan-2-yloxypiperidin-1-yl)propylamino]phenyl]sulfanylquinazolin-4-amine

C44H57ClN8O3S — CID 145388142

About 7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[3-(4-propan-2-yloxypiperidin-1-yl)propylamino]phenyl]sulfanylquinazolin-4-amine

7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[3-(4-propan-2-yloxypiperidin-1-yl)propylamino]phenyl]sulfanylquinazolin-4-amine (PubChem CID 145388142) has the molecular formula C44H57ClN8O3S and a molecular weight of 813.51 g/mol. Its IUPAC name is 7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[3-(4-propan-2-yloxypiperidin-1-yl)propylamino]phenyl]sulfanylquinazolin-4-amine.

Molecular Properties

• Compound Name: 7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[3-(4-propan-2-yloxypiperidin-1-yl)propylamino]phenyl]sulfanylquinazolin-4-amine
• PubChem CID: 145388142
• Molecular Formula: C44H57ClN8O3S
• Molecular Weight: 813.51 g/mol
• Exact Mass: 812.40
• IUPAC Name: 7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[3-(4-propan-2-yloxypiperidin-1-yl)propylamino]phenyl]sulfanylquinazolin-4-amine
• SMILES: CC(C)OC1CCN(CCCNc2ccc(SNc3ncnc4cc(N5CCN(CC6=C(c7ccc(Cl)cc7)CCC(C)(C)C6)CC5)ccc34)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C44H57ClN8O3S/c1-31(2)56-36-15-20-50(21-16-36)19-5-18-46-40-13-11-37(27-42(40)53(54)55)57-49-43-39-12-10-35(26-41(39)47-30-48-43)52-24-22-51(23-25-52)29-33-28-44(3,4)17-14-38(33)32-6-8-34(45)9-7-32/h6-13,26-27,30-31,36,46H,5,14-25,28-29H2,1-4H3,(H,47,48,49)
• InChIKey: MRLMEIVPHISKHH-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 111.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.51
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[3-(4-propan-2-yloxypiperidin-1-yl)propylamino]phenyl]sulfanylquinazolin-4-amine?

The IUPAC name of 7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[3-(4-propan-2-yloxypiperidin-1-yl)propylamino]phenyl]sulfanylquinazolin-4-amine (CID 145388142) is 7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[3-(4-propan-2-yloxypiperidin-1-yl)propylamino]phenyl]sulfanylquinazolin-4-amine.

What is the SMILES notation for 7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[3-(4-propan-2-yloxypiperidin-1-yl)propylamino]phenyl]sulfanylquinazolin-4-amine?

The canonical SMILES for 7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[3-(4-propan-2-yloxypiperidin-1-yl)propylamino]phenyl]sulfanylquinazolin-4-amine is CC(C)OC1CCN(CCCNc2ccc(SNc3ncnc4cc(N5CCN(CC6=C(c7ccc(Cl)cc7)CCC(C)(C)C6)CC5)ccc34)cc2[N+](=O)[O-])CC1.

What is the InChIKey of 7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[3-(4-propan-2-yloxypiperidin-1-yl)propylamino]phenyl]sulfanylquinazolin-4-amine?

The InChIKey is MRLMEIVPHISKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57ClN8O3S/c1-31(2)56-36-15-20-50(21-16-36)19-5-18-46-40-13-11-37(27-42(40)53(54)55)57-49-43-39-12-10-35(26-41(39)47-30-48-43)52-24-22-51(23-25-52)29-33-28-44(3,4)17-14-38(33)32-6-8-34(45)9-7-32/h6-13,26-27,30-31,36,46H,5,14-25,28-29H2,1-4H3,(H,47,48,49).

What are the key properties of 7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[3-(4-propan-2-yloxypiperidin-1-yl)propylamino]phenyl]sulfanylquinazolin-4-amine?

7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[3-(4-propan-2-yloxypiperidin-1-yl)propylamino]phenyl]sulfanylquinazolin-4-amine has a molecular weight of 813.51 g/mol, XLogP of 9.79, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[3-(4-propan-2-yloxypiperidin-1-yl)propylamino]phenyl]sulfanylquinazolin-4-amine is sourced from PubChem (CID 145388142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).