[2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol

C31H30N4OS — CID 11641944

IUPAC[2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
SMILESCC(C)c1ccccc1Nc1nc(NCc2ccccc2Sc2ccccc2CO)nc2ccccc12
InChIInChI=1S/C31H30N4OS/c1-21(2)24-13-5-7-15-26(24)33-30-25-14-6-8-16-27(25)34-31(35-30)32-19-22-11-3-9-17-28(22)37-29-18-10-4-12-23(29)20-36/h3-18,21,36H,19-20H2,1-2H3,(H2,32,33,34,35)
InChIKeyWTDDMGJOOABSMH-UHFFFAOYSA-N
MW506.68 g/mol
LogP7.75
Rot. Bonds9

About [2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol

[2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol (PubChem CID 11641944) has the molecular formula C31H30N4OS and a molecular weight of 506.68 g/mol. Its IUPAC name is [2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol.

Molecular Properties

Compound Name[2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
PubChem CID11641944
Molecular FormulaC31H30N4OS
Molecular Weight506.68 g/mol
Exact Mass506.21
IUPAC Name[2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
SMILESCC(C)c1ccccc1Nc1nc(NCc2ccccc2Sc2ccccc2CO)nc2ccccc12
InChIInChI=1S/C31H30N4OS/c1-21(2)24-13-5-7-15-26(24)33-30-25-14-6-8-16-27(25)34-31(35-30)32-19-22-11-3-9-17-28(22)37-29-18-10-4-12-23(29)20-36/h3-18,21,36H,19-20H2,1-2H3,(H2,32,33,34,35)
InChIKeyWTDDMGJOOABSMH-UHFFFAOYSA-N
XLogP7.75
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.68
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
The IUPAC name of [2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol (CID 11641944) is [2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol.
What is the SMILES notation for [2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
The canonical SMILES for [2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol is CC(C)c1ccccc1Nc1nc(NCc2ccccc2Sc2ccccc2CO)nc2ccccc12.
What is the InChIKey of [2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
The InChIKey is WTDDMGJOOABSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4OS/c1-21(2)24-13-5-7-15-26(24)33-30-25-14-6-8-16-27(25)34-31(35-30)32-19-22-11-3-9-17-28(22)37-29-18-10-4-12-23(29)20-36/h3-18,21,36H,19-20H2,1-2H3,(H2,32,33,34,35).
What are the key properties of [2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
[2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol has a molecular weight of 506.68 g/mol, XLogP of 7.75, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol is sourced from PubChem (CID 11641944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).