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

C28H30N4O3S — CID 58966821

IUPAC[2-[2-[[[4-[[4-(hydroxymethyl)oxan-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
SMILESOCc1ccccc1Sc1ccccc1CNc1nc(NC2(CO)CCOCC2)c2ccccc2n1
InChIInChI=1S/C28H30N4O3S/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)
InChIKeyKZKSVXZCDCCKJJ-UHFFFAOYSA-N
MW502.64 g/mol
LogP4.84
Rot. Bonds9

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

[2-[2-[[[4-[[4-(hydroxymethyl)oxan-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol (PubChem CID 58966821) has the molecular formula C28H30N4O3S and a molecular weight of 502.64 g/mol. Its IUPAC name is [2-[2-[[[4-[[4-(hydroxymethyl)oxan-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol.

Molecular Properties

Compound Name[2-[2-[[[4-[[4-(hydroxymethyl)oxan-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
PubChem CID58966821
Molecular FormulaC28H30N4O3S
Molecular Weight502.64 g/mol
Exact Mass502.20
IUPAC Name[2-[2-[[[4-[[4-(hydroxymethyl)oxan-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
SMILESOCc1ccccc1Sc1ccccc1CNc1nc(NC2(CO)CCOCC2)c2ccccc2n1
InChIInChI=1S/C28H30N4O3S/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)
InChIKeyKZKSVXZCDCCKJJ-UHFFFAOYSA-N
XLogP4.84
TPSA99.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[[[4-[[4-(hydroxymethyl)oxan-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
The IUPAC name of [2-[2-[[[4-[[4-(hydroxymethyl)oxan-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol (CID 58966821) is [2-[2-[[[4-[[4-(hydroxymethyl)oxan-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol.
What is the SMILES notation for [2-[2-[[[4-[[4-(hydroxymethyl)oxan-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
The canonical SMILES for [2-[2-[[[4-[[4-(hydroxymethyl)oxan-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol is OCc1ccccc1Sc1ccccc1CNc1nc(NC2(CO)CCOCC2)c2ccccc2n1.
What is the InChIKey of [2-[2-[[[4-[[4-(hydroxymethyl)oxan-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
The InChIKey is KZKSVXZCDCCKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3S/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)oxan-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
[2-[2-[[[4-[[4-(hydroxymethyl)oxan-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol has a molecular weight of 502.64 g/mol, XLogP of 4.84, 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)oxan-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol is sourced from PubChem (CID 58966821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).