4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-6-(2-methoxyethoxy)-2-methylquinazolin-7-ol

C23H26F3N3O4 — CID 167029067

IUPAC4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-6-(2-methoxyethoxy)-2-methylquinazolin-7-ol
SMILESCOCCOc1cc2c(NCc3cccc(C(F)(F)C(C)(C)O)c3F)nc(C)nc2cc1O
InChIInChI=1S/C23H26F3N3O4/c1-13-28-17-11-18(30)19(33-9-8-32-4)10-15(17)21(29-13)27-12-14-6-5-7-16(20(14)24)23(25,26)22(2,3)31/h5-7,10-11,30-31H,8-9,12H2,1-4H3,(H,27,28,29)
InChIKeyRKFKJVBCUDHZLY-UHFFFAOYSA-N
MW465.47 g/mol
LogP4.28
Rot. Bonds9

About 4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-6-(2-methoxyethoxy)-2-methylquinazolin-7-ol

4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-6-(2-methoxyethoxy)-2-methylquinazolin-7-ol (PubChem CID 167029067) has the molecular formula C23H26F3N3O4 and a molecular weight of 465.47 g/mol. Its IUPAC name is 4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-6-(2-methoxyethoxy)-2-methylquinazolin-7-ol.

Molecular Properties

Compound Name4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-6-(2-methoxyethoxy)-2-methylquinazolin-7-ol
PubChem CID167029067
Molecular FormulaC23H26F3N3O4
Molecular Weight465.47 g/mol
Exact Mass465.19
IUPAC Name4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-6-(2-methoxyethoxy)-2-methylquinazolin-7-ol
SMILESCOCCOc1cc2c(NCc3cccc(C(F)(F)C(C)(C)O)c3F)nc(C)nc2cc1O
InChIInChI=1S/C23H26F3N3O4/c1-13-28-17-11-18(30)19(33-9-8-32-4)10-15(17)21(29-13)27-12-14-6-5-7-16(20(14)24)23(25,26)22(2,3)31/h5-7,10-11,30-31H,8-9,12H2,1-4H3,(H,27,28,29)
InChIKeyRKFKJVBCUDHZLY-UHFFFAOYSA-N
XLogP4.28
TPSA96.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,7-bis(2-methoxyethoxy)-2-methylquinazolin-4-amine
CID 170146152
N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6,7-bis(2-methoxyethoxy)-2-methylquinazolin-4-amine
CID 170146156
2-[3-[[[6-(2-cyclopropyloxyethoxy)-7-(2-methoxyethoxy)-2-methylquinazolin-4-yl]amino]methyl]-2-fluorophenyl]-2,2-difluoroethanol
CID 170146737
1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[6-(2-methoxyethoxy)-2-methyl-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol
CID 170146685
N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-[2-(1-methylcyclobutyl)oxyethoxy]quinazolin-4-amine
CID 170146371
6-(2-cyclopropyloxyethoxy)-4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-2-methylquinazoline-7-carbonitrile
CID 170146760
6-(2-methoxyethoxy)-2-methyl-7-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146165
6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine
CID 170146722
1,1-difluoro-1-[2-fluoro-3-[2-[(2,6,8,8-tetramethyl-7H-pyrrolo[2,3-g]quinazolin-4-yl)amino]ethyl]phenyl]-2-methylpropan-2-ol
CID 156537278
7-methoxy-6-[2-(2-methoxyethoxy)ethoxy]-2-methyl-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine
CID 170146531
methyl 2-[6-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate
CID 155743903
1,1-difluoro-1-[2-fluoro-3-[[(2-methyl-6-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]-2-methylpent-3-yn-2-ol
CID 171084924

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-6-(2-methoxyethoxy)-2-methylquinazolin-7-ol?
The IUPAC name of 4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-6-(2-methoxyethoxy)-2-methylquinazolin-7-ol (CID 167029067) is 4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-6-(2-methoxyethoxy)-2-methylquinazolin-7-ol.
What is the SMILES notation for 4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-6-(2-methoxyethoxy)-2-methylquinazolin-7-ol?
The canonical SMILES for 4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-6-(2-methoxyethoxy)-2-methylquinazolin-7-ol is COCCOc1cc2c(NCc3cccc(C(F)(F)C(C)(C)O)c3F)nc(C)nc2cc1O.
What is the InChIKey of 4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-6-(2-methoxyethoxy)-2-methylquinazolin-7-ol?
The InChIKey is RKFKJVBCUDHZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O4/c1-13-28-17-11-18(30)19(33-9-8-32-4)10-15(17)21(29-13)27-12-14-6-5-7-16(20(14)24)23(25,26)22(2,3)31/h5-7,10-11,30-31H,8-9,12H2,1-4H3,(H,27,28,29).
What are the key properties of 4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-6-(2-methoxyethoxy)-2-methylquinazolin-7-ol?
4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-6-(2-methoxyethoxy)-2-methylquinazolin-7-ol has a molecular weight of 465.47 g/mol, XLogP of 4.28, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-6-(2-methoxyethoxy)-2-methylquinazolin-7-ol is sourced from PubChem (CID 167029067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).