4-[7-chloro-2-[3-(methylsulfonylmethyl)anilino]quinazolin-8-yl]oxycyclohexan-1-ol

C22H24ClN3O4S — CID 169088953

IUPAC4-[7-chloro-2-[3-(methylsulfonylmethyl)anilino]quinazolin-8-yl]oxycyclohexan-1-ol
SMILESCS(=O)(=O)Cc1cccc(Nc2ncc3ccc(Cl)c(OC4CCC(O)CC4)c3n2)c1
InChIInChI=1S/C22H24ClN3O4S/c1-31(28,29)13-14-3-2-4-16(11-14)25-22-24-12-15-5-10-19(23)21(20(15)26-22)30-18-8-6-17(27)7-9-18/h2-5,10-12,17-18,27H,6-9,13H2,1H3,(H,24,25,26)
InChIKeyXCOBPIIWYIFZAD-UHFFFAOYSA-N
MW461.97 g/mol
LogP4.25
Rot. Bonds6

About 4-[7-chloro-2-[3-(methylsulfonylmethyl)anilino]quinazolin-8-yl]oxycyclohexan-1-ol

4-[7-chloro-2-[3-(methylsulfonylmethyl)anilino]quinazolin-8-yl]oxycyclohexan-1-ol (PubChem CID 169088953) has the molecular formula C22H24ClN3O4S and a molecular weight of 461.97 g/mol. Its IUPAC name is 4-[7-chloro-2-[3-(methylsulfonylmethyl)anilino]quinazolin-8-yl]oxycyclohexan-1-ol.

Molecular Properties

Compound Name4-[7-chloro-2-[3-(methylsulfonylmethyl)anilino]quinazolin-8-yl]oxycyclohexan-1-ol
PubChem CID169088953
Molecular FormulaC22H24ClN3O4S
Molecular Weight461.97 g/mol
Exact Mass461.12
IUPAC Name4-[7-chloro-2-[3-(methylsulfonylmethyl)anilino]quinazolin-8-yl]oxycyclohexan-1-ol
SMILESCS(=O)(=O)Cc1cccc(Nc2ncc3ccc(Cl)c(OC4CCC(O)CC4)c3n2)c1
InChIInChI=1S/C22H24ClN3O4S/c1-31(28,29)13-14-3-2-4-16(11-14)25-22-24-12-15-5-10-19(23)21(20(15)26-22)30-18-8-6-17(27)7-9-18/h2-5,10-12,17-18,27H,6-9,13H2,1H3,(H,24,25,26)
InChIKeyXCOBPIIWYIFZAD-UHFFFAOYSA-N
XLogP4.25
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[7-chloro-2-[3-(methylsulfonylmethyl)anilino]quinazolin-8-yl]oxycyclohexan-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

8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine
CID 169088963
N-[[3-[[7-ethenyl-8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]phenyl]methylidene]methanesulfonamide
CID 175922699
4-[7-fluoro-2-(quinolin-6-ylamino)quinazolin-8-yl]oxycyclohexan-1-ol
CID 122513551
4-[2-(3H-benzimidazol-5-ylamino)-7-bromoquinazolin-8-yl]oxycyclohexan-1-ol
CID 122513583
4-[2-[3-amino-4-(2-hydroxyethanimidoyl)anilino]-7-fluoroquinazolin-8-yl]oxycyclohexan-1-ol
CID 167157939
4-[2-[[3-(1-hydroxyethyl)-2H-indazol-6-yl]amino]quinazolin-8-yl]oxycyclohexan-1-ol
CID 122513550
8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[3-(methylsulfanylmethyl)-4-morpholin-4-ylphenyl]quinazolin-2-amine
CID 169088960
2-[[5-chloro-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-4,5-difluoro-N-methylbenzamide;formic acid
CID 44526693
[6-[[8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]-1H-benzimidazol-4-yl]methylcarbamic acid
CID 154944208
[3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]phenyl]methyl methanesulfonate
CID 163974561
2-chloro-4-[(5-chloro-8-piperidin-4-yloxyquinazolin-2-yl)amino]benzoic acid
CID 59199229
4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]quinazolin-8-yl]oxycyclohexan-1-ol
CID 169158202

Frequently Asked Questions

What is the IUPAC name of 4-[7-chloro-2-[3-(methylsulfonylmethyl)anilino]quinazolin-8-yl]oxycyclohexan-1-ol?
The IUPAC name of 4-[7-chloro-2-[3-(methylsulfonylmethyl)anilino]quinazolin-8-yl]oxycyclohexan-1-ol (CID 169088953) is 4-[7-chloro-2-[3-(methylsulfonylmethyl)anilino]quinazolin-8-yl]oxycyclohexan-1-ol.
What is the SMILES notation for 4-[7-chloro-2-[3-(methylsulfonylmethyl)anilino]quinazolin-8-yl]oxycyclohexan-1-ol?
The canonical SMILES for 4-[7-chloro-2-[3-(methylsulfonylmethyl)anilino]quinazolin-8-yl]oxycyclohexan-1-ol is CS(=O)(=O)Cc1cccc(Nc2ncc3ccc(Cl)c(OC4CCC(O)CC4)c3n2)c1.
What is the InChIKey of 4-[7-chloro-2-[3-(methylsulfonylmethyl)anilino]quinazolin-8-yl]oxycyclohexan-1-ol?
The InChIKey is XCOBPIIWYIFZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4S/c1-31(28,29)13-14-3-2-4-16(11-14)25-22-24-12-15-5-10-19(23)21(20(15)26-22)30-18-8-6-17(27)7-9-18/h2-5,10-12,17-18,27H,6-9,13H2,1H3,(H,24,25,26).
What are the key properties of 4-[7-chloro-2-[3-(methylsulfonylmethyl)anilino]quinazolin-8-yl]oxycyclohexan-1-ol?
4-[7-chloro-2-[3-(methylsulfonylmethyl)anilino]quinazolin-8-yl]oxycyclohexan-1-ol has a molecular weight of 461.97 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-chloro-2-[3-(methylsulfonylmethyl)anilino]quinazolin-8-yl]oxycyclohexan-1-ol is sourced from PubChem (CID 169088953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).