2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine

C31H29FN4S — CID 11677851

IUPAC2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine
SMILESCC(C)c1ccccc1Nc1nc(NCc2ccccc2Sc2ccccc2CF)nc2ccccc12
InChIInChI=1S/C31H29FN4S/c1-21(2)24-13-5-7-15-26(24)34-30-25-14-6-8-16-27(25)35-31(36-30)33-20-23-12-4-10-18-29(23)37-28-17-9-3-11-22(28)19-32/h3-18,21H,19-20H2,1-2H3,(H2,33,34,35,36)
InChIKeyFPAYWAJUKYAJPX-UHFFFAOYSA-N
MW508.67 g/mol
LogP8.73
Rot. Bonds9

About 2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine

2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine (PubChem CID 11677851) has the molecular formula C31H29FN4S and a molecular weight of 508.67 g/mol. Its IUPAC name is 2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine
PubChem CID11677851
Molecular FormulaC31H29FN4S
Molecular Weight508.67 g/mol
Exact Mass508.21
IUPAC Name2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine
SMILESCC(C)c1ccccc1Nc1nc(NCc2ccccc2Sc2ccccc2CF)nc2ccccc12
InChIInChI=1S/C31H29FN4S/c1-21(2)24-13-5-7-15-26(24)34-30-25-14-6-8-16-27(25)35-31(36-30)33-20-23-12-4-10-18-29(23)37-28-17-9-3-11-22(28)19-32/h3-18,21H,19-20H2,1-2H3,(H2,33,34,35,36)
InChIKeyFPAYWAJUKYAJPX-UHFFFAOYSA-N
XLogP8.73
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine with MolForge

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

Launch Full Analysis

Related Compounds

N2,N4-Dibenzylquinazoline-2,4-diamine
CID 676352
Cgp71683A
CID 9849276
(6,7-Difluoro-quinazolin-4-YL)-(1-methyl-2,2-diphenyl-ethyl)-amine
CID 5496989
N-[(thiophen-2-yl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 3235425
5-(4-Tert-Butylphenylsulfanyl)-2,4-Quinazolinediamine
CID 3537
5-Phenylsulfanyl-2,4-Quinazolinediamine
CID 446244
5-(4-Methylphenyl)sulfanylquinazoline-2,4-diamine
CID 446245
4-N-benzyl-2-N-phenylquinazoline-2,4-diamine
CID 805487
Cgp-71683a free base
CID 5312114
4-((Diphenylmethyl)amino)-2-phenylquinazoline
CID 9930153
(4-Methylthio-phenyl)-(2-methyl-quinazolin-4-yl)-methylamine
CID 11580217
4-N-benzyl-2-N-butylquinazoline-2,4-diamine
CID 52110748

Frequently Asked Questions

What is the IUPAC name of 2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine?
The IUPAC name of 2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine (CID 11677851) is 2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine?
The canonical SMILES for 2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine is CC(C)c1ccccc1Nc1nc(NCc2ccccc2Sc2ccccc2CF)nc2ccccc12.
What is the InChIKey of 2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine?
The InChIKey is FPAYWAJUKYAJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4S/c1-21(2)24-13-5-7-15-26(24)34-30-25-14-6-8-16-27(25)35-31(36-30)33-20-23-12-4-10-18-29(23)37-28-17-9-3-11-22(28)19-32/h3-18,21H,19-20H2,1-2H3,(H2,33,34,35,36).
What are the key properties of 2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine?
2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine has a molecular weight of 508.67 g/mol, XLogP of 8.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine is sourced from PubChem (CID 11677851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).