5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,3-difluorophenol

C22H24F2N4O — CID 130446799

IUPAC5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,3-difluorophenol
SMILESCN(C)C1CCC(Nc2ncnc3ccc(-c4cc(O)c(F)c(F)c4)cc23)CC1
InChIInChI=1S/C22H24F2N4O/c1-28(2)16-6-4-15(5-7-16)27-22-17-9-13(3-8-19(17)25-12-26-22)14-10-18(23)21(24)20(29)11-14/h3,8-12,15-16,29H,4-7H2,1-2H3,(H,25,26,27)
InChIKeyTZLUAPAYMGPEES-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.57
Rot. Bonds4

About 5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,3-difluorophenol

5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,3-difluorophenol (PubChem CID 130446799) has the molecular formula C22H24F2N4O and a molecular weight of 398.46 g/mol. Its IUPAC name is 5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,3-difluorophenol.

Molecular Properties

Compound Name5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,3-difluorophenol
PubChem CID130446799
Molecular FormulaC22H24F2N4O
Molecular Weight398.46 g/mol
Exact Mass398.19
IUPAC Name5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,3-difluorophenol
SMILESCN(C)C1CCC(Nc2ncnc3ccc(-c4cc(O)c(F)c(F)c4)cc23)CC1
InChIInChI=1S/C22H24F2N4O/c1-28(2)16-6-4-15(5-7-16)27-22-17-9-13(3-8-19(17)25-12-26-22)14-10-18(23)21(24)20(29)11-14/h3,8-12,15-16,29H,4-7H2,1-2H3,(H,25,26,27)
InChIKeyTZLUAPAYMGPEES-UHFFFAOYSA-N
XLogP4.57
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,3-difluorophenol?
The IUPAC name of 5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,3-difluorophenol (CID 130446799) is 5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,3-difluorophenol.
What is the SMILES notation for 5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,3-difluorophenol?
The canonical SMILES for 5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,3-difluorophenol is CN(C)C1CCC(Nc2ncnc3ccc(-c4cc(O)c(F)c(F)c4)cc23)CC1.
What is the InChIKey of 5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,3-difluorophenol?
The InChIKey is TZLUAPAYMGPEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O/c1-28(2)16-6-4-15(5-7-16)27-22-17-9-13(3-8-19(17)25-12-26-22)14-10-18(23)21(24)20(29)11-14/h3,8-12,15-16,29H,4-7H2,1-2H3,(H,25,26,27).
What are the key properties of 5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,3-difluorophenol?
5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,3-difluorophenol has a molecular weight of 398.46 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,3-difluorophenol is sourced from PubChem (CID 130446799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).