[2-[2-[[[4-[[4-(hydroxymethyl)thian-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol

C28H30N4O2S2 — CID 58966884

IUPAC[2-[2-[[[4-[[4-(hydroxymethyl)thian-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
SMILESOCc1ccccc1Sc1ccccc1CNc1nc(NC2(CO)CCSCC2)c2ccccc2n1
InChIInChI=1S/C28H30N4O2S2/c33-18-21-8-2-6-12-25(21)36-24-11-5-1-7-20(24)17-29-27-30-23-10-4-3-9-22(23)26(31-27)32-28(19-34)13-15-35-16-14-28/h1-12,33-34H,13-19H2,(H2,29,30,31,32)
InChIKeyVYXPHMICWGTCOA-UHFFFAOYSA-N
MW518.71 g/mol
LogP5.56
Rot. Bonds9

About [2-[2-[[[4-[[4-(hydroxymethyl)thian-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol

[2-[2-[[[4-[[4-(hydroxymethyl)thian-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol (PubChem CID 58966884) has the molecular formula C28H30N4O2S2 and a molecular weight of 518.71 g/mol. Its IUPAC name is [2-[2-[[[4-[[4-(hydroxymethyl)thian-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol.

Molecular Properties

Compound Name[2-[2-[[[4-[[4-(hydroxymethyl)thian-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
PubChem CID58966884
Molecular FormulaC28H30N4O2S2
Molecular Weight518.71 g/mol
Exact Mass518.18
IUPAC Name[2-[2-[[[4-[[4-(hydroxymethyl)thian-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
SMILESOCc1ccccc1Sc1ccccc1CNc1nc(NC2(CO)CCSCC2)c2ccccc2n1
InChIInChI=1S/C28H30N4O2S2/c33-18-21-8-2-6-12-25(21)36-24-11-5-1-7-20(24)17-29-27-30-23-10-4-3-9-22(23)26(31-27)32-28(19-34)13-15-35-16-14-28/h1-12,33-34H,13-19H2,(H2,29,30,31,32)
InChIKeyVYXPHMICWGTCOA-UHFFFAOYSA-N
XLogP5.56
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.71
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [2-[2-[[[4-[[4-(hydroxymethyl)thian-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol with MolForge

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Related Compounds

[2-[2-[[[4-[[4-(hydroxymethyl)oxan-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 58966821
3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]butan-1-ol
CID 58966833
(3S)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-phenylpropan-1-ol
CID 58966837
4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]piperidine-1-sulfonamide
CID 58966869
[2-[2-[[(2-cyclobutylquinazolin-4-yl)amino]methyl]phenyl]sulfanylphenyl]methanol
CID 56688785
[1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2,3-dihydro-1H-benzo[f]chromen-2-yl]methanol
CID 58966878
[2-[2-[[[4-[(6-fluoro-1,3-benzoxathiol-2-yl)amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 58966835
4-hydroxy-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid
CID 58966887
4-[3-hydroxy-1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propyl]-2-methoxyphenol
CID 71167465
methyl 2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate
CID 11692296
4-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 58966840
[2-[2-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl hypofluorite
CID 143506497

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[[4-[[4-(hydroxymethyl)thian-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
The IUPAC name of [2-[2-[[[4-[[4-(hydroxymethyl)thian-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol (CID 58966884) is [2-[2-[[[4-[[4-(hydroxymethyl)thian-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol.
What is the SMILES notation for [2-[2-[[[4-[[4-(hydroxymethyl)thian-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
The canonical SMILES for [2-[2-[[[4-[[4-(hydroxymethyl)thian-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol is OCc1ccccc1Sc1ccccc1CNc1nc(NC2(CO)CCSCC2)c2ccccc2n1.
What is the InChIKey of [2-[2-[[[4-[[4-(hydroxymethyl)thian-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
The InChIKey is VYXPHMICWGTCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S2/c33-18-21-8-2-6-12-25(21)36-24-11-5-1-7-20(24)17-29-27-30-23-10-4-3-9-22(23)26(31-27)32-28(19-34)13-15-35-16-14-28/h1-12,33-34H,13-19H2,(H2,29,30,31,32).
What are the key properties of [2-[2-[[[4-[[4-(hydroxymethyl)thian-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
[2-[2-[[[4-[[4-(hydroxymethyl)thian-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol has a molecular weight of 518.71 g/mol, XLogP of 5.56, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[[4-[[4-(hydroxymethyl)thian-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol is sourced from PubChem (CID 58966884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).