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

C32H32N4OS — CID 11497288

IUPAC2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine
SMILESCOCc1ccccc1Sc1ccccc1CNc1nc(Nc2ccccc2C(C)C)c2ccccc2n1
InChIInChI=1S/C32H32N4OS/c1-22(2)25-14-6-8-16-27(25)34-31-26-15-7-9-17-28(26)35-32(36-31)33-20-23-12-4-10-18-29(23)38-30-19-11-5-13-24(30)21-37-3/h4-19,22H,20-21H2,1-3H3,(H2,33,34,35,36)
InChIKeyUWMPHIFUHYIOHU-UHFFFAOYSA-N
MW520.70 g/mol
LogP8.41
Rot. Bonds10

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

2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine (PubChem CID 11497288) has the molecular formula C32H32N4OS and a molecular weight of 520.70 g/mol. Its IUPAC name is 2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine
PubChem CID11497288
Molecular FormulaC32H32N4OS
Molecular Weight520.70 g/mol
Exact Mass520.23
IUPAC Name2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine
SMILESCOCc1ccccc1Sc1ccccc1CNc1nc(Nc2ccccc2C(C)C)c2ccccc2n1
InChIInChI=1S/C32H32N4OS/c1-22(2)25-14-6-8-16-27(25)34-31-26-15-7-9-17-28(26)35-32(36-31)33-20-23-12-4-10-18-29(23)38-30-19-11-5-13-24(30)21-37-3/h4-19,22H,20-21H2,1-3H3,(H2,33,34,35,36)
InChIKeyUWMPHIFUHYIOHU-UHFFFAOYSA-N
XLogP8.41
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.70
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

5-(4-Morpholin-2-ylphenyl)sulfanylquinazoline-2,4-diamine
CID 462588
2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine
CID 11677851
4-N-benzyl-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine
CID 11721251
4-[[4-[[4-(Dimethylamino)quinazolin-2-yl]amino]cyclohexyl]amino]-1-(4-fluorophenyl)-3-(4-methylphenyl)sulfanylbutan-1-ol
CID 57716084
4-[[4-[[4-(Dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]-1-(4-fluorophenyl)-3-(4-methylphenyl)sulfanylbutan-1-ol
CID 57716689
2-[3-[4-[[[2-(2-fluorophenyl)sulfanylphenyl]methylamino]methyl]cyclohexyl]propyl]-N,N-dimethylquinazolin-4-amine
CID 142229755
4-N-cyclopentyl-6-[4-(fluoromethyl)-3-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]quinazoline-2,4-diamine
CID 143177765
4-N-cyclopentyl-6-[4-(fluoromethyl)-3-[2-[[[6-methyl-4-(2-propan-2-ylanilino)-6,7-dihydroquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]quinazoline-2,4-diamine
CID 143177793
[2-[2-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl hypofluorite
CID 143506497
[2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 3865576
[2-[2-[[[4-(Cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 4993116
[2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate
CID 11541860

Frequently Asked Questions

What is the IUPAC name of 2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine?
The IUPAC name of 2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine (CID 11497288) is 2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine?
The canonical SMILES for 2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine is COCc1ccccc1Sc1ccccc1CNc1nc(Nc2ccccc2C(C)C)c2ccccc2n1.
What is the InChIKey of 2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine?
The InChIKey is UWMPHIFUHYIOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4OS/c1-22(2)25-14-6-8-16-27(25)34-31-26-15-7-9-17-28(26)35-32(36-31)33-20-23-12-4-10-18-29(23)38-30-19-11-5-13-24(30)21-37-3/h4-19,22H,20-21H2,1-3H3,(H2,33,34,35,36).
What are the key properties of 2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine?
2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine has a molecular weight of 520.70 g/mol, XLogP of 8.41, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine is sourced from PubChem (CID 11497288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).