2-[3-[4-[[[2-(2-fluorophenyl)sulfanylphenyl]methylamino]methyl]cyclohexyl]propyl]-N,N-dimethylquinazolin-4-amine

C33H39FN4S — CID 142229755

IUPAC2-[3-[4-[[[2-(2-fluorophenyl)sulfanylphenyl]methylamino]methyl]cyclohexyl]propyl]-N,N-dimethylquinazolin-4-amine
SMILESCN(C)c1nc(CCCC2CCC(CNCc3ccccc3Sc3ccccc3F)CC2)nc2ccccc12
InChIInChI=1S/C33H39FN4S/c1-38(2)33-27-12-4-6-14-29(27)36-32(37-33)17-9-10-24-18-20-25(21-19-24)22-35-23-26-11-3-7-15-30(26)39-31-16-8-5-13-28(31)34/h3-8,11-16,24-25,35H,9-10,17-23H2,1-2H3
InChIKeyHEOSUHNKTCEKIB-UHFFFAOYSA-N
MW542.77 g/mol
LogP7.91
Rot. Bonds11

About 2-[3-[4-[[[2-(2-fluorophenyl)sulfanylphenyl]methylamino]methyl]cyclohexyl]propyl]-N,N-dimethylquinazolin-4-amine

2-[3-[4-[[[2-(2-fluorophenyl)sulfanylphenyl]methylamino]methyl]cyclohexyl]propyl]-N,N-dimethylquinazolin-4-amine (PubChem CID 142229755) has the molecular formula C33H39FN4S and a molecular weight of 542.77 g/mol. Its IUPAC name is 2-[3-[4-[[[2-(2-fluorophenyl)sulfanylphenyl]methylamino]methyl]cyclohexyl]propyl]-N,N-dimethylquinazolin-4-amine.

Molecular Properties

Compound Name2-[3-[4-[[[2-(2-fluorophenyl)sulfanylphenyl]methylamino]methyl]cyclohexyl]propyl]-N,N-dimethylquinazolin-4-amine
PubChem CID142229755
Molecular FormulaC33H39FN4S
Molecular Weight542.77 g/mol
Exact Mass542.29
IUPAC Name2-[3-[4-[[[2-(2-fluorophenyl)sulfanylphenyl]methylamino]methyl]cyclohexyl]propyl]-N,N-dimethylquinazolin-4-amine
SMILESCN(C)c1nc(CCCC2CCC(CNCc3ccccc3Sc3ccccc3F)CC2)nc2ccccc12
InChIInChI=1S/C33H39FN4S/c1-38(2)33-27-12-4-6-14-29(27)36-32(37-33)17-9-10-24-18-20-25(21-19-24)22-35-23-26-11-3-7-15-30(26)39-31-16-8-5-13-28(31)34/h3-8,11-16,24-25,35H,9-10,17-23H2,1-2H3
InChIKeyHEOSUHNKTCEKIB-UHFFFAOYSA-N
XLogP7.91
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.77
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[4-[[[2-(2-fluorophenyl)sulfanylphenyl]methylamino]methyl]cyclohexyl]propyl]-N,N-dimethylquinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[[2-(2-fluorophenyl)sulfanylphenyl]methylamino]methyl]cyclohexyl]propyl]-N,N-dimethylquinazolin-4-amine?
The IUPAC name of 2-[3-[4-[[[2-(2-fluorophenyl)sulfanylphenyl]methylamino]methyl]cyclohexyl]propyl]-N,N-dimethylquinazolin-4-amine (CID 142229755) is 2-[3-[4-[[[2-(2-fluorophenyl)sulfanylphenyl]methylamino]methyl]cyclohexyl]propyl]-N,N-dimethylquinazolin-4-amine.
What is the SMILES notation for 2-[3-[4-[[[2-(2-fluorophenyl)sulfanylphenyl]methylamino]methyl]cyclohexyl]propyl]-N,N-dimethylquinazolin-4-amine?
The canonical SMILES for 2-[3-[4-[[[2-(2-fluorophenyl)sulfanylphenyl]methylamino]methyl]cyclohexyl]propyl]-N,N-dimethylquinazolin-4-amine is CN(C)c1nc(CCCC2CCC(CNCc3ccccc3Sc3ccccc3F)CC2)nc2ccccc12.
What is the InChIKey of 2-[3-[4-[[[2-(2-fluorophenyl)sulfanylphenyl]methylamino]methyl]cyclohexyl]propyl]-N,N-dimethylquinazolin-4-amine?
The InChIKey is HEOSUHNKTCEKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN4S/c1-38(2)33-27-12-4-6-14-29(27)36-32(37-33)17-9-10-24-18-20-25(21-19-24)22-35-23-26-11-3-7-15-30(26)39-31-16-8-5-13-28(31)34/h3-8,11-16,24-25,35H,9-10,17-23H2,1-2H3.
What are the key properties of 2-[3-[4-[[[2-(2-fluorophenyl)sulfanylphenyl]methylamino]methyl]cyclohexyl]propyl]-N,N-dimethylquinazolin-4-amine?
2-[3-[4-[[[2-(2-fluorophenyl)sulfanylphenyl]methylamino]methyl]cyclohexyl]propyl]-N,N-dimethylquinazolin-4-amine has a molecular weight of 542.77 g/mol, XLogP of 7.91, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[[2-(2-fluorophenyl)sulfanylphenyl]methylamino]methyl]cyclohexyl]propyl]-N,N-dimethylquinazolin-4-amine is sourced from PubChem (CID 142229755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).