2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-[1-(oxolan-2-yl)ethoxy]quinazolin-4-yl]amino]methyl]phenyl]ethanol

C25H28F3N3O4 — CID 170146982

IUPAC2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-[1-(oxolan-2-yl)ethoxy]quinazolin-4-yl]amino]methyl]phenyl]ethanol
SMILESCOc1cc2nc(C)nc(NCc3cccc(C(F)(F)CO)c3F)c2cc1OC(C)C1CCCO1
InChIInChI=1S/C25H28F3N3O4/c1-14(20-8-5-9-34-20)35-22-10-17-19(11-21(22)33-3)30-15(2)31-24(17)29-12-16-6-4-7-18(23(16)26)25(27,28)13-32/h4,6-7,10-11,14,20,32H,5,8-9,12-13H2,1-3H3,(H,29,30,31)
InChIKeyKPQWDAQTTKXEKW-UHFFFAOYSA-N
MW491.51 g/mol
LogP4.73
Rot. Bonds9

About 2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-[1-(oxolan-2-yl)ethoxy]quinazolin-4-yl]amino]methyl]phenyl]ethanol

2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-[1-(oxolan-2-yl)ethoxy]quinazolin-4-yl]amino]methyl]phenyl]ethanol (PubChem CID 170146982) has the molecular formula C25H28F3N3O4 and a molecular weight of 491.51 g/mol. Its IUPAC name is 2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-[1-(oxolan-2-yl)ethoxy]quinazolin-4-yl]amino]methyl]phenyl]ethanol.

Molecular Properties

Compound Name2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-[1-(oxolan-2-yl)ethoxy]quinazolin-4-yl]amino]methyl]phenyl]ethanol
PubChem CID170146982
Molecular FormulaC25H28F3N3O4
Molecular Weight491.51 g/mol
Exact Mass491.20
IUPAC Name2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-[1-(oxolan-2-yl)ethoxy]quinazolin-4-yl]amino]methyl]phenyl]ethanol
SMILESCOc1cc2nc(C)nc(NCc3cccc(C(F)(F)CO)c3F)c2cc1OC(C)C1CCCO1
InChIInChI=1S/C25H28F3N3O4/c1-14(20-8-5-9-34-20)35-22-10-17-19(11-21(22)33-3)30-15(2)31-24(17)29-12-16-6-4-7-18(23(16)26)25(27,28)13-32/h4,6-7,10-11,14,20,32H,5,8-9,12-13H2,1-3H3,(H,29,30,31)
InChIKeyKPQWDAQTTKXEKW-UHFFFAOYSA-N
XLogP4.73
TPSA85.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[[[6-(2-cyclopropyloxyethoxy)-7-(2-methoxyethoxy)-2-methylquinazolin-4-yl]amino]methyl]-2-fluorophenyl]-2,2-difluoroethanol
CID 170146737
7-methoxy-2-methyl-6-[1-[(2R)-oxolan-2-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 170146475
N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-[2-(oxolan-3-yl)propan-2-yloxy]quinazolin-4-amine
CID 170146499
6-(2-cyclopropyl-2-methoxyethoxy)-N-[[2-fluoro-3-(1-fluoroethyl)phenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine
CID 170146264
6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine
CID 170146722
N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-[2-(1-methylcyclobutyl)oxyethoxy]quinazolin-4-amine
CID 170146371
2,2-difluoro-2-[2-fluoro-3-[[[2-methyl-6-[methyl(propan-2-yl)phosphoryl]pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol
CID 166073266
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
N-[[2,5-difluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-(1,1,1-trifluoro-3-methoxypropan-2-yl)oxyquinazolin-4-amine
CID 170146224
4-[2-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-6-(2-methoxyethyl)-2-methylpyrimido[5,4-g][1,4]benzoxazin-7-one
CID 156537339
7-methoxy-2,6-dimethyl-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 167166011

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-[1-(oxolan-2-yl)ethoxy]quinazolin-4-yl]amino]methyl]phenyl]ethanol?
The IUPAC name of 2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-[1-(oxolan-2-yl)ethoxy]quinazolin-4-yl]amino]methyl]phenyl]ethanol (CID 170146982) is 2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-[1-(oxolan-2-yl)ethoxy]quinazolin-4-yl]amino]methyl]phenyl]ethanol.
What is the SMILES notation for 2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-[1-(oxolan-2-yl)ethoxy]quinazolin-4-yl]amino]methyl]phenyl]ethanol?
The canonical SMILES for 2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-[1-(oxolan-2-yl)ethoxy]quinazolin-4-yl]amino]methyl]phenyl]ethanol is COc1cc2nc(C)nc(NCc3cccc(C(F)(F)CO)c3F)c2cc1OC(C)C1CCCO1.
What is the InChIKey of 2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-[1-(oxolan-2-yl)ethoxy]quinazolin-4-yl]amino]methyl]phenyl]ethanol?
The InChIKey is KPQWDAQTTKXEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O4/c1-14(20-8-5-9-34-20)35-22-10-17-19(11-21(22)33-3)30-15(2)31-24(17)29-12-16-6-4-7-18(23(16)26)25(27,28)13-32/h4,6-7,10-11,14,20,32H,5,8-9,12-13H2,1-3H3,(H,29,30,31).
What are the key properties of 2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-[1-(oxolan-2-yl)ethoxy]quinazolin-4-yl]amino]methyl]phenyl]ethanol?
2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-[1-(oxolan-2-yl)ethoxy]quinazolin-4-yl]amino]methyl]phenyl]ethanol has a molecular weight of 491.51 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-[1-(oxolan-2-yl)ethoxy]quinazolin-4-yl]amino]methyl]phenyl]ethanol is sourced from PubChem (CID 170146982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).