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

C22H27FN4O2S — CID 144622962

IUPAC4-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol
SMILESCS.Cc1cc(N)cc2ncnc(Nc3ccc(F)cc3OC3CCC(O)CC3)c12
InChIInChI=1S/C21H23FN4O2.CH4S/c1-12-8-14(23)10-18-20(12)21(25-11-24-18)26-17-7-2-13(22)9-19(17)28-16-5-3-15(27)4-6-16;1-2/h2,7-11,15-16,27H,3-6,23H2,1H3,(H,24,25,26);2H,1H3
InChIKeyWPOMFJNYQVDWEB-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.63
Rot. Bonds4

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

4-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol (PubChem CID 144622962) has the molecular formula C22H27FN4O2S and a molecular weight of 430.55 g/mol. Its IUPAC name is 4-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol.

Molecular Properties

Compound Name4-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol
PubChem CID144622962
Molecular FormulaC22H27FN4O2S
Molecular Weight430.55 g/mol
Exact Mass430.18
IUPAC Name4-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol
SMILESCS.Cc1cc(N)cc2ncnc(Nc3ccc(F)cc3OC3CCC(O)CC3)c12
InChIInChI=1S/C21H23FN4O2.CH4S/c1-12-8-14(23)10-18-20(12)21(25-11-24-18)26-17-7-2-13(22)9-19(17)28-16-5-3-15(27)4-6-16;1-2/h2,7-11,15-16,27H,3-6,23H2,1H3,(H,24,25,26);2H,1H3
InChIKeyWPOMFJNYQVDWEB-UHFFFAOYSA-N
XLogP4.63
TPSA93.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.63
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-methylquinazolin-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-fluoroquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol
CID 144622942
4-N-(2-cyclohexyloxy-4-fluorophenyl)-5-methylquinazoline-4,7-diamine;methanethiol;methanol
CID 144623004
4-N-[4-fluoro-2-(3-methoxycyclohexyl)oxyphenyl]-5-methylquinazoline-4,7-diamine
CID 129116341
2-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methylsulfanylmethane
CID 144623003
4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]cyclohexan-1-ol
CID 90140625
4-N-[4-fluoro-2-(1-methylsulfanylpyrrolidin-3-yl)oxyphenyl]-5-methylquinazoline-4,7-diamine
CID 144622975
3-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]oxolan-2-one
CID 129117380
2-[(3R)-3-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]piperidin-1-yl]ethanol
CID 129116403
N-(2-cyclopropyloxy-4-fluorophenyl)-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-amine
CID 90140563
4-N-[2-[(2S)-1-aminopropan-2-yl]oxy-4-fluorophenyl]-5-methylquinazoline-4,7-diamine
CID 134269464
5-fluoro-4-N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]quinazoline-4,7-diamine
CID 129116287
4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 58421486

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol?
The IUPAC name of 4-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol (CID 144622962) is 4-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol.
What is the SMILES notation for 4-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol?
The canonical SMILES for 4-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol is CS.Cc1cc(N)cc2ncnc(Nc3ccc(F)cc3OC3CCC(O)CC3)c12.
What is the InChIKey of 4-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol?
The InChIKey is WPOMFJNYQVDWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2.CH4S/c1-12-8-14(23)10-18-20(12)21(25-11-24-18)26-17-7-2-13(22)9-19(17)28-16-5-3-15(27)4-6-16;1-2/h2,7-11,15-16,27H,3-6,23H2,1H3,(H,24,25,26);2H,1H3.
What are the key properties of 4-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol?
4-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol has a molecular weight of 430.55 g/mol, XLogP of 4.63, 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-methylquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol is sourced from PubChem (CID 144622962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).