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

C31H30N4O2S — CID 58966837

IUPAC(3S)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-phenylpropan-1-ol
SMILESOCC[C@H](Nc1nc(NCc2ccccc2Sc2ccccc2CO)nc2ccccc12)c1ccccc1
InChIInChI=1S/C31H30N4O2S/c36-19-18-26(22-10-2-1-3-11-22)33-30-25-14-6-7-15-27(25)34-31(35-30)32-20-23-12-4-8-16-28(23)38-29-17-9-5-13-24(29)21-37/h1-17,26,36-37H,18-21H2,(H2,32,33,34,35)/t26-/m0/s1
InChIKeyFSQTXJCVEJZLIK-SANMLTNESA-N
MW522.67 g/mol
LogP6.42
Rot. Bonds11

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

(3S)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-phenylpropan-1-ol (PubChem CID 58966837) has the molecular formula C31H30N4O2S and a molecular weight of 522.67 g/mol. Its IUPAC name is (3S)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(3S)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-phenylpropan-1-ol
PubChem CID58966837
Molecular FormulaC31H30N4O2S
Molecular Weight522.67 g/mol
Exact Mass522.21
IUPAC Name(3S)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-phenylpropan-1-ol
SMILESOCC[C@H](Nc1nc(NCc2ccccc2Sc2ccccc2CO)nc2ccccc12)c1ccccc1
InChIInChI=1S/C31H30N4O2S/c36-19-18-26(22-10-2-1-3-11-22)33-30-25-14-6-7-15-27(25)34-31(35-30)32-20-23-12-4-8-16-28(23)38-29-17-9-5-13-24(29)21-37/h1-17,26,36-37H,18-21H2,(H2,32,33,34,35)/t26-/m0/s1
InChIKeyFSQTXJCVEJZLIK-SANMLTNESA-N
XLogP6.42
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.67
LogP ≤ 56.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-phenylpropan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]butan-1-ol
CID 58966833
4-[3-hydroxy-1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propyl]-2-methoxyphenol
CID 71167465
[2-[2-[[[4-[[4-(hydroxymethyl)oxan-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 58966821
[2-[2-[[[4-[[4-(hydroxymethyl)thian-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 58966884
[2-[2-[[(2-cyclobutylquinazolin-4-yl)amino]methyl]phenyl]sulfanylphenyl]methanol
CID 56688785
[1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2,3-dihydro-1H-benzo[f]chromen-2-yl]methanol
CID 58966878
4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]piperidine-1-sulfonamide
CID 58966869
[2-[2-[[[4-[(6-fluoro-1,3-benzoxathiol-2-yl)amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 58966835
4-hydroxy-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid
CID 58966887
3-[[2-(ethylamino)quinazolin-4-yl]amino]-4-methylpentan-1-ol
CID 106358160
methyl 2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate
CID 11692296
4-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 58966840

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-phenylpropan-1-ol?
The IUPAC name of (3S)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-phenylpropan-1-ol (CID 58966837) is (3S)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-phenylpropan-1-ol.
What is the SMILES notation for (3S)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-phenylpropan-1-ol?
The canonical SMILES for (3S)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-phenylpropan-1-ol is OCC[C@H](Nc1nc(NCc2ccccc2Sc2ccccc2CO)nc2ccccc12)c1ccccc1.
What is the InChIKey of (3S)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-phenylpropan-1-ol?
The InChIKey is FSQTXJCVEJZLIK-SANMLTNESA-N. The full InChI is InChI=1S/C31H30N4O2S/c36-19-18-26(22-10-2-1-3-11-22)33-30-25-14-6-7-15-27(25)34-31(35-30)32-20-23-12-4-8-16-28(23)38-29-17-9-5-13-24(29)21-37/h1-17,26,36-37H,18-21H2,(H2,32,33,34,35)/t26-/m0/s1.
What are the key properties of (3S)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-phenylpropan-1-ol?
(3S)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-phenylpropan-1-ol has a molecular weight of 522.67 g/mol, XLogP of 6.42, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-phenylpropan-1-ol is sourced from PubChem (CID 58966837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).