4-[3-hydroxy-1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propyl]-2-methoxyphenol

C32H32N4O4S — CID 71167465

IUPAC4-[3-hydroxy-1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propyl]-2-methoxyphenol
SMILESCOc1cc(C(CCO)Nc2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)ccc1O
InChIInChI=1S/C32H32N4O4S/c1-40-28-18-21(14-15-27(28)39)25(16-17-37)34-31-24-10-4-5-11-26(24)35-32(36-31)33-19-22-8-2-6-12-29(22)41-30-13-7-3-9-23(30)20-38/h2-15,18,25,37-39H,16-17,19-20H2,1H3,(H2,33,34,35,36)
InChIKeyWWVFSVWGICIURH-UHFFFAOYSA-N
MW568.70 g/mol
LogP6.14
Rot. Bonds12

About 4-[3-hydroxy-1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propyl]-2-methoxyphenol

4-[3-hydroxy-1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propyl]-2-methoxyphenol (PubChem CID 71167465) has the molecular formula C32H32N4O4S and a molecular weight of 568.70 g/mol. Its IUPAC name is 4-[3-hydroxy-1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[3-hydroxy-1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propyl]-2-methoxyphenol
PubChem CID71167465
Molecular FormulaC32H32N4O4S
Molecular Weight568.70 g/mol
Exact Mass568.21
IUPAC Name4-[3-hydroxy-1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propyl]-2-methoxyphenol
SMILESCOc1cc(C(CCO)Nc2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)ccc1O
InChIInChI=1S/C32H32N4O4S/c1-40-28-18-21(14-15-27(28)39)25(16-17-37)34-31-24-10-4-5-11-26(24)35-32(36-31)33-19-22-8-2-6-12-29(22)41-30-13-7-3-9-23(30)20-38/h2-15,18,25,37-39H,16-17,19-20H2,1H3,(H2,33,34,35,36)
InChIKeyWWVFSVWGICIURH-UHFFFAOYSA-N
XLogP6.14
TPSA119.76 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.70
LogP ≤ 56.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 4-[3-hydroxy-1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propyl]-2-methoxyphenol with MolForge

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Related Compounds

(3S)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-phenylpropan-1-ol
CID 58966837
3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]butan-1-ol
CID 58966833
4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]piperidine-1-sulfonamide
CID 58966869
[2-[2-[[[4-[[4-(hydroxymethyl)thian-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 58966884
[2-[2-[[[4-[[4-(hydroxymethyl)oxan-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 58966821
3-[[4-[(2-methoxyphenyl)methylamino]quinazolin-2-yl]amino]phenol
CID 91963240
[2-[2-[[[4-[(6-fluoro-1,3-benzoxathiol-2-yl)amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 58966835
1-[3-[[4-[(2-methoxyphenyl)methylamino]quinazolin-2-yl]amino]phenyl]ethanol
CID 91963252
methyl 2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate
CID 11692296
[2-[2-[[[4-[5-[4-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-3-(hydroxymethyl)phenyl]-2-propan-2-ylanilino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 146891160
[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-N-[(2-methoxyphenyl)methyl]-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine
CID 91963631

Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxy-1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propyl]-2-methoxyphenol?
The IUPAC name of 4-[3-hydroxy-1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propyl]-2-methoxyphenol (CID 71167465) is 4-[3-hydroxy-1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propyl]-2-methoxyphenol.
What is the SMILES notation for 4-[3-hydroxy-1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propyl]-2-methoxyphenol?
The canonical SMILES for 4-[3-hydroxy-1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propyl]-2-methoxyphenol is COc1cc(C(CCO)Nc2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)ccc1O.
What is the InChIKey of 4-[3-hydroxy-1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propyl]-2-methoxyphenol?
The InChIKey is WWVFSVWGICIURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O4S/c1-40-28-18-21(14-15-27(28)39)25(16-17-37)34-31-24-10-4-5-11-26(24)35-32(36-31)33-19-22-8-2-6-12-29(22)41-30-13-7-3-9-23(30)20-38/h2-15,18,25,37-39H,16-17,19-20H2,1H3,(H2,33,34,35,36).
What are the key properties of 4-[3-hydroxy-1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propyl]-2-methoxyphenol?
4-[3-hydroxy-1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propyl]-2-methoxyphenol has a molecular weight of 568.70 g/mol, XLogP of 6.14, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxy-1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propyl]-2-methoxyphenol is sourced from PubChem (CID 71167465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).