N-[4-amino-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-7-[4-[[2-(4-chlorophenyl)-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-amine

C35H38ClF3N6S2 — CID 170382643

About N-[4-amino-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-7-[4-[[2-(4-chlorophenyl)-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-amine

N-[4-amino-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-7-[4-[[2-(4-chlorophenyl)-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-amine (PubChem CID 170382643) has the molecular formula C35H38ClF3N6S2 and a molecular weight of 699.31 g/mol. Its IUPAC name is N-[4-amino-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-7-[4-[[2-(4-chlorophenyl)-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[4-amino-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-7-[4-[[2-(4-chlorophenyl)-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-amine
• PubChem CID: 170382643
• Molecular Formula: C35H38ClF3N6S2
• Molecular Weight: 699.31 g/mol
• Exact Mass: 698.22
• IUPAC Name: N-[4-amino-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-7-[4-[[2-(4-chlorophenyl)-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-amine
• SMILES: CC(C)C1CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc4c(NSc5ccc(N)c(SC(F)(F)F)c5)ncnc4c3)CC2)C1
• InChI: InChI=1S/C35H38ClF3N6S2/c1-22(2)24-5-10-29(23-3-6-26(36)7-4-23)25(17-24)20-44-13-15-45(16-14-44)27-8-11-30-32(18-27)41-21-42-34(30)43-47-28-9-12-31(40)33(19-28)46-35(37,38)39/h3-4,6-9,11-12,18-19,21-22,24H,5,10,13-17,20,40H2,1-2H3,(H,41,42,43)
• InChIKey: QGBDPEZKBREFGB-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 70.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.31
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-7-[4-[[2-(4-chlorophenyl)-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-amine?

The IUPAC name of N-[4-amino-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-7-[4-[[2-(4-chlorophenyl)-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-amine (CID 170382643) is N-[4-amino-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-7-[4-[[2-(4-chlorophenyl)-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-amine.

What is the SMILES notation for N-[4-amino-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-7-[4-[[2-(4-chlorophenyl)-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-amine?

The canonical SMILES for N-[4-amino-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-7-[4-[[2-(4-chlorophenyl)-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-amine is CC(C)C1CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc4c(NSc5ccc(N)c(SC(F)(F)F)c5)ncnc4c3)CC2)C1.

What is the InChIKey of N-[4-amino-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-7-[4-[[2-(4-chlorophenyl)-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-amine?

The InChIKey is QGBDPEZKBREFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClF3N6S2/c1-22(2)24-5-10-29(23-3-6-26(36)7-4-23)25(17-24)20-44-13-15-45(16-14-44)27-8-11-30-32(18-27)41-21-42-34(30)43-47-28-9-12-31(40)33(19-28)46-35(37,38)39/h3-4,6-9,11-12,18-19,21-22,24H,5,10,13-17,20,40H2,1-2H3,(H,41,42,43).

What are the key properties of N-[4-amino-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-7-[4-[[2-(4-chlorophenyl)-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-amine?

N-[4-amino-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-7-[4-[[2-(4-chlorophenyl)-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-amine has a molecular weight of 699.31 g/mol, XLogP of 9.63, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-7-[4-[[2-(4-chlorophenyl)-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-amine is sourced from PubChem (CID 170382643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).