4-[2-[(7-amino-5-fluoroquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol

C21H24F2N4O2S — CID 144622942

IUPAC4-[2-[(7-amino-5-fluoroquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol
SMILESCS.Nc1cc(F)c2c(Nc3ccc(F)cc3OC3CCC(O)CC3)ncnc2c1
InChIInChI=1S/C20H20F2N4O2.CH4S/c21-11-1-6-16(18(7-11)28-14-4-2-13(27)3-5-14)26-20-19-15(22)8-12(23)9-17(19)24-10-25-20;1-2/h1,6-10,13-14,27H,2-5,23H2,(H,24,25,26);2H,1H3
InChIKeyFDGIYSGVPSUJGE-UHFFFAOYSA-N
MW434.51 g/mol
LogP4.46
Rot. Bonds4

About 4-[2-[(7-amino-5-fluoroquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol

4-[2-[(7-amino-5-fluoroquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol (PubChem CID 144622942) has the molecular formula C21H24F2N4O2S and a molecular weight of 434.51 g/mol. Its IUPAC name is 4-[2-[(7-amino-5-fluoroquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol.

Molecular Properties

Compound Name4-[2-[(7-amino-5-fluoroquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol
PubChem CID144622942
Molecular FormulaC21H24F2N4O2S
Molecular Weight434.51 g/mol
Exact Mass434.16
IUPAC Name4-[2-[(7-amino-5-fluoroquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol
SMILESCS.Nc1cc(F)c2c(Nc3ccc(F)cc3OC3CCC(O)CC3)ncnc2c1
InChIInChI=1S/C20H20F2N4O2.CH4S/c21-11-1-6-16(18(7-11)28-14-4-2-13(27)3-5-14)26-20-19-15(22)8-12(23)9-17(19)24-10-25-20;1-2/h1,6-10,13-14,27H,2-5,23H2,(H,24,25,26);2H,1H3
InChIKeyFDGIYSGVPSUJGE-UHFFFAOYSA-N
XLogP4.46
TPSA93.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[2-[(7-amino-5-fluoroquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol with MolForge

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Launch Full Analysis

Related Compounds

4-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol
CID 144622962
4-N-(2-cyclohexyloxy-4-fluorophenyl)-5-methylquinazoline-4,7-diamine;methanethiol;methanol
CID 144623004
5-fluoro-4-N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]quinazoline-4,7-diamine
CID 129116287
4-N-[4-fluoro-2-(3-methoxycyclohexyl)oxyphenyl]-5-methylquinazoline-4,7-diamine
CID 129116341
4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]cyclohexan-1-ol
CID 90140625
2-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methylsulfanylmethane
CID 144623003
4-N-[4-fluoro-2-(1-methylsulfanylpyrrolidin-3-yl)oxyphenyl]-5-methylquinazoline-4,7-diamine
CID 144622975
4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 58421486
2-[(3R)-3-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]piperidin-1-yl]ethanol
CID 129116403
3-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]oxolan-2-one
CID 129117380
N-(2-cyclopropyloxy-4-fluorophenyl)-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-amine
CID 90140563
2-[(7-amino-5-fluoroquinazolin-4-yl)amino]-5-fluorophenol;thiolane
CID 144764655

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(7-amino-5-fluoroquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol?
The IUPAC name of 4-[2-[(7-amino-5-fluoroquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol (CID 144622942) is 4-[2-[(7-amino-5-fluoroquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol.
What is the SMILES notation for 4-[2-[(7-amino-5-fluoroquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol?
The canonical SMILES for 4-[2-[(7-amino-5-fluoroquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol is CS.Nc1cc(F)c2c(Nc3ccc(F)cc3OC3CCC(O)CC3)ncnc2c1.
What is the InChIKey of 4-[2-[(7-amino-5-fluoroquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol?
The InChIKey is FDGIYSGVPSUJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O2.CH4S/c21-11-1-6-16(18(7-11)28-14-4-2-13(27)3-5-14)26-20-19-15(22)8-12(23)9-17(19)24-10-25-20;1-2/h1,6-10,13-14,27H,2-5,23H2,(H,24,25,26);2H,1H3.
What are the key properties of 4-[2-[(7-amino-5-fluoroquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol?
4-[2-[(7-amino-5-fluoroquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol has a molecular weight of 434.51 g/mol, XLogP of 4.46, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(7-amino-5-fluoroquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol is sourced from PubChem (CID 144622942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).