3-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-5-fluorophenol

C22H25FN4O — CID 130446826

IUPAC3-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-5-fluorophenol
SMILESCN(C)C1CCC(Nc2ncnc3ccc(-c4cc(O)cc(F)c4)cc23)CC1
InChIInChI=1S/C22H25FN4O/c1-27(2)18-6-4-17(5-7-18)26-22-20-11-14(3-8-21(20)24-13-25-22)15-9-16(23)12-19(28)10-15/h3,8-13,17-18,28H,4-7H2,1-2H3,(H,24,25,26)
InChIKeyWHKNZQNSKYCVHU-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.43
Rot. Bonds4

About 3-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-5-fluorophenol

3-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-5-fluorophenol (PubChem CID 130446826) has the molecular formula C22H25FN4O and a molecular weight of 380.47 g/mol. Its IUPAC name is 3-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-5-fluorophenol
PubChem CID130446826
Molecular FormulaC22H25FN4O
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC Name3-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-5-fluorophenol
SMILESCN(C)C1CCC(Nc2ncnc3ccc(-c4cc(O)cc(F)c4)cc23)CC1
InChIInChI=1S/C22H25FN4O/c1-27(2)18-6-4-17(5-7-18)26-22-20-11-14(3-8-21(20)24-13-25-22)15-9-16(23)12-19(28)10-15/h3,8-13,17-18,28H,4-7H2,1-2H3,(H,24,25,26)
InChIKeyWHKNZQNSKYCVHU-UHFFFAOYSA-N
XLogP4.43
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-5-fluorophenol?
The IUPAC name of 3-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-5-fluorophenol (CID 130446826) is 3-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-5-fluorophenol.
What is the SMILES notation for 3-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-5-fluorophenol is CN(C)C1CCC(Nc2ncnc3ccc(-c4cc(O)cc(F)c4)cc23)CC1.
What is the InChIKey of 3-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-5-fluorophenol?
The InChIKey is WHKNZQNSKYCVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O/c1-27(2)18-6-4-17(5-7-18)26-22-20-11-14(3-8-21(20)24-13-25-22)15-9-16(23)12-19(28)10-15/h3,8-13,17-18,28H,4-7H2,1-2H3,(H,24,25,26).
What are the key properties of 3-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-5-fluorophenol?
3-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-5-fluorophenol has a molecular weight of 380.47 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-5-fluorophenol is sourced from PubChem (CID 130446826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).