[2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol

C36H32N4O2S — CID 3865576

IUPAC[2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
SMILESCOc1ccc(N(Cc2ccccc2)c2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)cc1
InChIInChI=1S/C36H32N4O2S/c1-42-30-21-19-29(20-22-30)40(24-26-11-3-2-4-12-26)35-31-15-7-8-16-32(31)38-36(39-35)37-23-27-13-5-9-17-33(27)43-34-18-10-6-14-28(34)25-41/h2-22,41H,23-25H2,1H3,(H,37,38,39)
InChIKeyUILYVBIHLTZDGH-UHFFFAOYSA-N
MW584.75 g/mol
LogP8.23
Rot. Bonds11

About [2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol

[2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol (PubChem CID 3865576) has the molecular formula C36H32N4O2S and a molecular weight of 584.75 g/mol. Its IUPAC name is [2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol.

Molecular Properties

Compound Name[2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
PubChem CID3865576
Molecular FormulaC36H32N4O2S
Molecular Weight584.75 g/mol
Exact Mass584.22
IUPAC Name[2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
SMILESCOc1ccc(N(Cc2ccccc2)c2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)cc1
InChIInChI=1S/C36H32N4O2S/c1-42-30-21-19-29(20-22-30)40(24-26-11-3-2-4-12-26)35-31-15-7-8-16-32(31)38-36(39-35)37-23-27-13-5-9-17-33(27)43-34-18-10-6-14-28(34)25-41/h2-22,41H,23-25H2,1H3,(H,37,38,39)
InChIKeyUILYVBIHLTZDGH-UHFFFAOYSA-N
XLogP8.23
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.75
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
The IUPAC name of [2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol (CID 3865576) is [2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol.
What is the SMILES notation for [2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
The canonical SMILES for [2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol is COc1ccc(N(Cc2ccccc2)c2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)cc1.
What is the InChIKey of [2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
The InChIKey is UILYVBIHLTZDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O2S/c1-42-30-21-19-29(20-22-30)40(24-26-11-3-2-4-12-26)35-31-15-7-8-16-32(31)38-36(39-35)37-23-27-13-5-9-17-33(27)43-34-18-10-6-14-28(34)25-41/h2-22,41H,23-25H2,1H3,(H,37,38,39).
What are the key properties of [2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
[2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol has a molecular weight of 584.75 g/mol, XLogP of 8.23, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol is sourced from PubChem (CID 3865576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).