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

C23H29FN4O2S — CID 144623003

IUPAC2-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methylsulfanylmethane
SMILESCSC.Cc1cc(N)cc2ncnc(Nc3ccc(F)cc3OC3CCCCC3O)c12
InChIInChI=1S/C21H23FN4O2.C2H6S/c1-12-8-14(23)10-16-20(12)21(25-11-24-16)26-15-7-6-13(22)9-19(15)28-18-5-3-2-4-17(18)27;1-3-2/h6-11,17-18,27H,2-5,23H2,1H3,(H,24,25,26);1-2H3
InChIKeyKJAQCJUMMDNIHT-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.06
Rot. Bonds4

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

2-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methylsulfanylmethane (PubChem CID 144623003) has the molecular formula C23H29FN4O2S and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methylsulfanylmethane.

Molecular Properties

Compound Name2-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methylsulfanylmethane
PubChem CID144623003
Molecular FormulaC23H29FN4O2S
Molecular Weight444.58 g/mol
Exact Mass444.20
IUPAC Name2-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methylsulfanylmethane
SMILESCSC.Cc1cc(N)cc2ncnc(Nc3ccc(F)cc3OC3CCCCC3O)c12
InChIInChI=1S/C21H23FN4O2.C2H6S/c1-12-8-14(23)10-16-20(12)21(25-11-24-16)26-15-7-6-13(22)9-19(15)28-18-5-3-2-4-17(18)27;1-3-2/h6-11,17-18,27H,2-5,23H2,1H3,(H,24,25,26);1-2H3
InChIKeyKJAQCJUMMDNIHT-UHFFFAOYSA-N
XLogP5.06
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

4-N-(2-cyclohexyloxy-4-fluorophenyl)-5-methylquinazoline-4,7-diamine;methanethiol;methanol
CID 144623004
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
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
4-[2-[(7-amino-5-fluoroquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol
CID 144622942
4-N-[2-[(2S)-1-aminopropan-2-yl]oxy-4-fluorophenyl]-5-methylquinazoline-4,7-diamine
CID 134269464
methyl 4-[4-fluoro-2-[(1R,2S)-2-hydroxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58421639
4-[4-fluoro-2-(2-hydroxycyclopentyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 76781884
4-N-(2-cyclohexyloxy-3-pyridinyl)-5-methylquinazoline-4,7-diamine;methanol;methylsulfanylmethane
CID 144622947
2-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)acetamide
CID 144764652

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methylsulfanylmethane?
The IUPAC name of 2-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methylsulfanylmethane (CID 144623003) is 2-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methylsulfanylmethane.
What is the SMILES notation for 2-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methylsulfanylmethane?
The canonical SMILES for 2-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methylsulfanylmethane is CSC.Cc1cc(N)cc2ncnc(Nc3ccc(F)cc3OC3CCCCC3O)c12.
What is the InChIKey of 2-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methylsulfanylmethane?
The InChIKey is KJAQCJUMMDNIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2.C2H6S/c1-12-8-14(23)10-16-20(12)21(25-11-24-16)26-15-7-6-13(22)9-19(15)28-18-5-3-2-4-17(18)27;1-3-2/h6-11,17-18,27H,2-5,23H2,1H3,(H,24,25,26);1-2H3.
What are the key properties of 2-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methylsulfanylmethane?
2-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methylsulfanylmethane has a molecular weight of 444.58 g/mol, XLogP of 5.06, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methylsulfanylmethane is sourced from PubChem (CID 144623003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).