4-N-(2-cyclohexyloxy-4-fluorophenyl)-5-methylquinazoline-4,7-diamine;methanethiol;methanol

C23H31FN4O2S — CID 144623004

IUPAC4-N-(2-cyclohexyloxy-4-fluorophenyl)-5-methylquinazoline-4,7-diamine;methanethiol;methanol
SMILESCO.CS.Cc1cc(N)cc2ncnc(Nc3ccc(F)cc3OC3CCCCC3)c12
InChIInChI=1S/C21H23FN4O.CH4O.CH4S/c1-13-9-15(23)11-18-20(13)21(25-12-24-18)26-17-8-7-14(22)10-19(17)27-16-5-3-2-4-6-16;2*1-2/h7-12,16H,2-6,23H2,1H3,(H,24,25,26);2*2H,1H3
InChIKeyVELYYFAQUNWKIU-UHFFFAOYSA-N
MW446.59 g/mol
LogP5.27
Rot. Bonds4

About 4-N-(2-cyclohexyloxy-4-fluorophenyl)-5-methylquinazoline-4,7-diamine;methanethiol;methanol

4-N-(2-cyclohexyloxy-4-fluorophenyl)-5-methylquinazoline-4,7-diamine;methanethiol;methanol (PubChem CID 144623004) has the molecular formula C23H31FN4O2S and a molecular weight of 446.59 g/mol. Its IUPAC name is 4-N-(2-cyclohexyloxy-4-fluorophenyl)-5-methylquinazoline-4,7-diamine;methanethiol;methanol.

Molecular Properties

Compound Name4-N-(2-cyclohexyloxy-4-fluorophenyl)-5-methylquinazoline-4,7-diamine;methanethiol;methanol
PubChem CID144623004
Molecular FormulaC23H31FN4O2S
Molecular Weight446.59 g/mol
Exact Mass446.22
IUPAC Name4-N-(2-cyclohexyloxy-4-fluorophenyl)-5-methylquinazoline-4,7-diamine;methanethiol;methanol
SMILESCO.CS.Cc1cc(N)cc2ncnc(Nc3ccc(F)cc3OC3CCCCC3)c12
InChIInChI=1S/C21H23FN4O.CH4O.CH4S/c1-13-9-15(23)11-18-20(13)21(25-12-24-18)26-17-8-7-14(22)10-19(17)27-16-5-3-2-4-6-16;2*1-2/h7-12,16H,2-6,23H2,1H3,(H,24,25,26);2*2H,1H3
InChIKeyVELYYFAQUNWKIU-UHFFFAOYSA-N
XLogP5.27
TPSA93.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 55.27
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-N-(2-cyclohexyloxy-4-fluorophenyl)-5-methylquinazoline-4,7-diamine;methanethiol;methanol 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-[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-amino-5-fluoroquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol
CID 144622942
2-[(3R)-3-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]piperidin-1-yl]ethanol
CID 129116403
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
4-N-(2-cyclohexyloxy-3-pyridinyl)-5-methylquinazoline-4,7-diamine;methanol;methylsulfanylmethane
CID 144622947
N-(2-cyclohexyloxy-4-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-amine
CID 123715931
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
N-(2-cyclopropyloxy-4-fluorophenyl)-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-amine
CID 90140563

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-cyclohexyloxy-4-fluorophenyl)-5-methylquinazoline-4,7-diamine;methanethiol;methanol?
The IUPAC name of 4-N-(2-cyclohexyloxy-4-fluorophenyl)-5-methylquinazoline-4,7-diamine;methanethiol;methanol (CID 144623004) is 4-N-(2-cyclohexyloxy-4-fluorophenyl)-5-methylquinazoline-4,7-diamine;methanethiol;methanol.
What is the SMILES notation for 4-N-(2-cyclohexyloxy-4-fluorophenyl)-5-methylquinazoline-4,7-diamine;methanethiol;methanol?
The canonical SMILES for 4-N-(2-cyclohexyloxy-4-fluorophenyl)-5-methylquinazoline-4,7-diamine;methanethiol;methanol is CO.CS.Cc1cc(N)cc2ncnc(Nc3ccc(F)cc3OC3CCCCC3)c12.
What is the InChIKey of 4-N-(2-cyclohexyloxy-4-fluorophenyl)-5-methylquinazoline-4,7-diamine;methanethiol;methanol?
The InChIKey is VELYYFAQUNWKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O.CH4O.CH4S/c1-13-9-15(23)11-18-20(13)21(25-12-24-18)26-17-8-7-14(22)10-19(17)27-16-5-3-2-4-6-16;2*1-2/h7-12,16H,2-6,23H2,1H3,(H,24,25,26);2*2H,1H3.
What are the key properties of 4-N-(2-cyclohexyloxy-4-fluorophenyl)-5-methylquinazoline-4,7-diamine;methanethiol;methanol?
4-N-(2-cyclohexyloxy-4-fluorophenyl)-5-methylquinazoline-4,7-diamine;methanethiol;methanol has a molecular weight of 446.59 g/mol, XLogP of 5.27, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-cyclohexyloxy-4-fluorophenyl)-5-methylquinazoline-4,7-diamine;methanethiol;methanol is sourced from PubChem (CID 144623004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).