[2-[2-[[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol

C31H28N4O3S — CID 58966855

IUPAC[2-[2-[[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
SMILESOCc1ccccc1Sc1ccccc1CNc1nc(NCc2ccc3c(c2)OCCO3)c2ccccc2n1
InChIInChI=1S/C31H28N4O3S/c36-20-23-8-2-6-12-29(23)39-28-11-5-1-7-22(28)19-33-31-34-25-10-4-3-9-24(25)30(35-31)32-18-21-13-14-26-27(17-21)38-16-15-37-26/h1-14,17,36H,15-16,18-20H2,(H2,32,33,34,35)
InChIKeyDVUFBZAWJVJUQV-UHFFFAOYSA-N
MW536.66 g/mol
LogP6.27
Rot. Bonds9

About [2-[2-[[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol

[2-[2-[[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol (PubChem CID 58966855) has the molecular formula C31H28N4O3S and a molecular weight of 536.66 g/mol. Its IUPAC name is [2-[2-[[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol.

Molecular Properties

Compound Name[2-[2-[[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
PubChem CID58966855
Molecular FormulaC31H28N4O3S
Molecular Weight536.66 g/mol
Exact Mass536.19
IUPAC Name[2-[2-[[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
SMILESOCc1ccccc1Sc1ccccc1CNc1nc(NCc2ccc3c(c2)OCCO3)c2ccccc2n1
InChIInChI=1S/C31H28N4O3S/c36-20-23-8-2-6-12-29(23)39-28-11-5-1-7-22(28)19-33-31-34-25-10-4-3-9-24(25)30(35-31)32-18-21-13-14-26-27(17-21)38-16-15-37-26/h1-14,17,36H,15-16,18-20H2,(H2,32,33,34,35)
InChIKeyDVUFBZAWJVJUQV-UHFFFAOYSA-N
XLogP6.27
TPSA88.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.66
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [2-[2-[[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol with MolForge

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Related Compounds

2-[1-(4-Amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]oxy-1-phenylethanol
CID 14022381
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine
CID 3592300
6-methoxy-N,N-dimethyl-7-phenylmethoxy-4-piperazin-1-ylquinazolin-2-amine
CID 130454358
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-{[(3-fluorophenyl)methyl]sulfanyl}quinazolin-4-amine
CID 3592296
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)-4-quinazolinamine
CID 44142052
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methyl-2-thiophenyl)methyl]-4-quinazolinamine
CID 44142068
(2R)-2-[[4-(benzylamino)-6,7-dimethoxyquinazolin-2-yl]amino]-2-phenylethanol
CID 44523462
3-[[6,7-Dimethoxy-4-(4-phenoxyanilino)quinazolin-2-yl]amino]propan-1-ol
CID 44532272
4-[[[6,7-Dimethoxy-4-(4-phenoxyanilino)quinazolin-2-yl]amino]methyl]benzenesulfonamide
CID 44532273
N-(1-benzylpiperidin-4-yl)-6-methoxy-2-(4-methylpiperazin-1-yl)-7-(4-methylsulfanylbutoxy)quinazolin-4-amine
CID 145980087
N-(1-benzylpiperidin-4-yl)-6-methoxy-2-(4-methylpiperazin-1-yl)-7-(3-methylsulfanylpropoxy)quinazolin-4-amine
CID 145986544
Lsd1-IN-19
CID 163409110

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
The IUPAC name of [2-[2-[[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol (CID 58966855) is [2-[2-[[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol.
What is the SMILES notation for [2-[2-[[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
The canonical SMILES for [2-[2-[[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol is OCc1ccccc1Sc1ccccc1CNc1nc(NCc2ccc3c(c2)OCCO3)c2ccccc2n1.
What is the InChIKey of [2-[2-[[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
The InChIKey is DVUFBZAWJVJUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O3S/c36-20-23-8-2-6-12-29(23)39-28-11-5-1-7-22(28)19-33-31-34-25-10-4-3-9-24(25)30(35-31)32-18-21-13-14-26-27(17-21)38-16-15-37-26/h1-14,17,36H,15-16,18-20H2,(H2,32,33,34,35).
What are the key properties of [2-[2-[[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
[2-[2-[[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol has a molecular weight of 536.66 g/mol, XLogP of 6.27, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol is sourced from PubChem (CID 58966855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).