[2-[2-[[(2-cyclobutylquinazolin-4-yl)amino]methyl]phenyl]sulfanylphenyl]methanol

C26H25N3OS — CID 56688785

IUPAC[2-[2-[[(2-cyclobutylquinazolin-4-yl)amino]methyl]phenyl]sulfanylphenyl]methanol
SMILESOCc1ccccc1Sc1ccccc1CNc1nc(C2CCC2)nc2ccccc12
InChIInChI=1S/C26H25N3OS/c30-17-20-9-2-6-15-24(20)31-23-14-5-1-8-19(23)16-27-26-21-12-3-4-13-22(21)28-25(29-26)18-10-7-11-18/h1-6,8-9,12-15,18,30H,7,10-11,16-17H2,(H,27,28,29)
InChIKeyCSVUULSTZGSWBO-UHFFFAOYSA-N
MW427.57 g/mol
LogP6.15
Rot. Bonds7

About [2-[2-[[(2-cyclobutylquinazolin-4-yl)amino]methyl]phenyl]sulfanylphenyl]methanol

[2-[2-[[(2-cyclobutylquinazolin-4-yl)amino]methyl]phenyl]sulfanylphenyl]methanol (PubChem CID 56688785) has the molecular formula C26H25N3OS and a molecular weight of 427.57 g/mol. Its IUPAC name is [2-[2-[[(2-cyclobutylquinazolin-4-yl)amino]methyl]phenyl]sulfanylphenyl]methanol.

Molecular Properties

Compound Name[2-[2-[[(2-cyclobutylquinazolin-4-yl)amino]methyl]phenyl]sulfanylphenyl]methanol
PubChem CID56688785
Molecular FormulaC26H25N3OS
Molecular Weight427.57 g/mol
Exact Mass427.17
IUPAC Name[2-[2-[[(2-cyclobutylquinazolin-4-yl)amino]methyl]phenyl]sulfanylphenyl]methanol
SMILESOCc1ccccc1Sc1ccccc1CNc1nc(C2CCC2)nc2ccccc12
InChIInChI=1S/C26H25N3OS/c30-17-20-9-2-6-15-24(20)31-23-14-5-1-8-19(23)16-27-26-21-12-3-4-13-22(21)28-25(29-26)18-10-7-11-18/h1-6,8-9,12-15,18,30H,7,10-11,16-17H2,(H,27,28,29)
InChIKeyCSVUULSTZGSWBO-UHFFFAOYSA-N
XLogP6.15
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[[(2-cyclobutylquinazolin-4-yl)amino]methyl]phenyl]sulfanylphenyl]methanol?
The IUPAC name of [2-[2-[[(2-cyclobutylquinazolin-4-yl)amino]methyl]phenyl]sulfanylphenyl]methanol (CID 56688785) is [2-[2-[[(2-cyclobutylquinazolin-4-yl)amino]methyl]phenyl]sulfanylphenyl]methanol.
What is the SMILES notation for [2-[2-[[(2-cyclobutylquinazolin-4-yl)amino]methyl]phenyl]sulfanylphenyl]methanol?
The canonical SMILES for [2-[2-[[(2-cyclobutylquinazolin-4-yl)amino]methyl]phenyl]sulfanylphenyl]methanol is OCc1ccccc1Sc1ccccc1CNc1nc(C2CCC2)nc2ccccc12.
What is the InChIKey of [2-[2-[[(2-cyclobutylquinazolin-4-yl)amino]methyl]phenyl]sulfanylphenyl]methanol?
The InChIKey is CSVUULSTZGSWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3OS/c30-17-20-9-2-6-15-24(20)31-23-14-5-1-8-19(23)16-27-26-21-12-3-4-13-22(21)28-25(29-26)18-10-7-11-18/h1-6,8-9,12-15,18,30H,7,10-11,16-17H2,(H,27,28,29).
What are the key properties of [2-[2-[[(2-cyclobutylquinazolin-4-yl)amino]methyl]phenyl]sulfanylphenyl]methanol?
[2-[2-[[(2-cyclobutylquinazolin-4-yl)amino]methyl]phenyl]sulfanylphenyl]methanol has a molecular weight of 427.57 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[(2-cyclobutylquinazolin-4-yl)amino]methyl]phenyl]sulfanylphenyl]methanol is sourced from PubChem (CID 56688785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).