3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]butan-1-ol

C26H28N4O2S — CID 58966833

IUPAC3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]butan-1-ol
SMILESCC(CCO)Nc1nc(NCc2ccccc2Sc2ccccc2CO)nc2ccccc12
InChIInChI=1S/C26H28N4O2S/c1-18(14-15-31)28-25-21-10-4-5-11-22(21)29-26(30-25)27-16-19-8-2-6-12-23(19)33-24-13-7-3-9-20(24)17-32/h2-13,18,31-32H,14-17H2,1H3,(H2,27,28,29,30)
InChIKeyHGGMSQGORVKMGV-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.07
Rot. Bonds10

About 3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]butan-1-ol

3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]butan-1-ol (PubChem CID 58966833) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is 3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]butan-1-ol.

Molecular Properties

Compound Name3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]butan-1-ol
PubChem CID58966833
Molecular FormulaC26H28N4O2S
Molecular Weight460.60 g/mol
Exact Mass460.19
IUPAC Name3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]butan-1-ol
SMILESCC(CCO)Nc1nc(NCc2ccccc2Sc2ccccc2CO)nc2ccccc12
InChIInChI=1S/C26H28N4O2S/c1-18(14-15-31)28-25-21-10-4-5-11-22(21)29-26(30-25)27-16-19-8-2-6-12-23(19)33-24-13-7-3-9-20(24)17-32/h2-13,18,31-32H,14-17H2,1H3,(H2,27,28,29,30)
InChIKeyHGGMSQGORVKMGV-UHFFFAOYSA-N
XLogP5.07
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]butan-1-ol?
The IUPAC name of 3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]butan-1-ol (CID 58966833) is 3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]butan-1-ol.
What is the SMILES notation for 3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]butan-1-ol?
The canonical SMILES for 3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]butan-1-ol is CC(CCO)Nc1nc(NCc2ccccc2Sc2ccccc2CO)nc2ccccc12.
What is the InChIKey of 3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]butan-1-ol?
The InChIKey is HGGMSQGORVKMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-18(14-15-31)28-25-21-10-4-5-11-22(21)29-26(30-25)27-16-19-8-2-6-12-23(19)33-24-13-7-3-9-20(24)17-32/h2-13,18,31-32H,14-17H2,1H3,(H2,27,28,29,30).
What are the key properties of 3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]butan-1-ol?
3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]butan-1-ol has a molecular weight of 460.60 g/mol, XLogP of 5.07, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]butan-1-ol is sourced from PubChem (CID 58966833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).