4-N-benzyl-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine

C36H31FN4OS — CID 11721251

IUPAC4-N-benzyl-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine
SMILESCOc1ccc(N(Cc2ccccc2)c2nc(NCc3ccccc3Sc3ccccc3CF)nc3ccccc23)cc1
InChIInChI=1S/C36H31FN4OS/c1-42-30-21-19-29(20-22-30)41(25-26-11-3-2-4-12-26)35-31-15-7-8-16-32(31)39-36(40-35)38-24-28-14-6-10-18-34(28)43-33-17-9-5-13-27(33)23-37/h2-22H,23-25H2,1H3,(H,38,39,40)
InChIKeyZSQASXJITODCLY-UHFFFAOYSA-N
MW586.74 g/mol
LogP9.21
Rot. Bonds11

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

4-N-benzyl-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine (PubChem CID 11721251) has the molecular formula C36H31FN4OS and a molecular weight of 586.74 g/mol. Its IUPAC name is 4-N-benzyl-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine
PubChem CID11721251
Molecular FormulaC36H31FN4OS
Molecular Weight586.74 g/mol
Exact Mass586.22
IUPAC Name4-N-benzyl-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine
SMILESCOc1ccc(N(Cc2ccccc2)c2nc(NCc3ccccc3Sc3ccccc3CF)nc3ccccc23)cc1
InChIInChI=1S/C36H31FN4OS/c1-42-30-21-19-29(20-22-30)41(25-26-11-3-2-4-12-26)35-31-15-7-8-16-32(31)39-36(40-35)38-24-28-14-6-10-18-34(28)43-33-17-9-5-13-27(33)23-37/h2-22H,23-25H2,1H3,(H,38,39,40)
InChIKeyZSQASXJITODCLY-UHFFFAOYSA-N
XLogP9.21
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.74
LogP ≤ 59.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

Verubulin
CID 11414799
CP-31398
CID 9950868
N~4~-benzyl-N~2~-(4-methoxyphenyl)quinazoline-2,4-diamine
CID 1330474
N-[4-(benzenesulfonyl)phenyl]-6-{4-[(2-methanesulfonylethyl)amino]butoxy}quinazolin-4-amine
CID 5329491
2-(fluoromethyl)-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine
CID 11208709
2-chloro-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine
CID 11738112
N-(4-methoxyphenyl)-4-(pyrrolidin-1-yl)quinazolin-2-amine hydrochloride
CID 6602960
N-(4-methoxyphenyl)-2-(thiophen-2-yl)quinazolin-4-amine
CID 2473040
2-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine
CID 5913065
2-N-(4-methoxy-2-methylphenyl)-4-N-methyl-4-N-phenylquinazoline-2,4-diamine
CID 10044675
4-(N-Methylphenylamino)-2-(2-methyl-4-fluorophenylamino)-6-methoxyquinazoline
CID 10249676
4-(N-Methylphenylamino)-2-[(2-methylphenyl)amino]6-methoxyquinazoline
CID 10339143

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine?
The IUPAC name of 4-N-benzyl-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine (CID 11721251) is 4-N-benzyl-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine?
The canonical SMILES for 4-N-benzyl-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine is COc1ccc(N(Cc2ccccc2)c2nc(NCc3ccccc3Sc3ccccc3CF)nc3ccccc23)cc1.
What is the InChIKey of 4-N-benzyl-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine?
The InChIKey is ZSQASXJITODCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31FN4OS/c1-42-30-21-19-29(20-22-30)41(25-26-11-3-2-4-12-26)35-31-15-7-8-16-32(31)39-36(40-35)38-24-28-14-6-10-18-34(28)43-33-17-9-5-13-27(33)23-37/h2-22H,23-25H2,1H3,(H,38,39,40).
What are the key properties of 4-N-benzyl-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine?
4-N-benzyl-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine has a molecular weight of 586.74 g/mol, XLogP of 9.21, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine is sourced from PubChem (CID 11721251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).