5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(5-fluoro-1,3-benzodioxol-4-yl)-7-(trideuteriomethoxy)quinazolin-4-amine

C22H21F3N4O4 — CID 155767972

IUPAC5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(5-fluoro-1,3-benzodioxol-4-yl)-7-(trideuteriomethoxy)quinazolin-4-amine
SMILES[2H]C([2H])([2H])Oc1cc(O[C@@H]2CCN(C)CC2(F)F)c2c(Nc3c(F)ccc4c3OCO4)ncnc2c1
InChIInChI=1S/C22H21F3N4O4/c1-29-6-5-17(22(24,25)9-29)33-16-8-12(30-2)7-14-18(16)21(27-10-26-14)28-19-13(23)3-4-15-20(19)32-11-31-15/h3-4,7-8,10,17H,5-6,9,11H2,1-2H3,(H,26,27,28)/t17-/m1/s1/i2D3
InChIKeyWQLYBAXKFQCKAW-NVNSKBCASA-N
MW465.45 g/mol
LogP3.97
Rot. Bonds6

About 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(5-fluoro-1,3-benzodioxol-4-yl)-7-(trideuteriomethoxy)quinazolin-4-amine

5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(5-fluoro-1,3-benzodioxol-4-yl)-7-(trideuteriomethoxy)quinazolin-4-amine (PubChem CID 155767972) has the molecular formula C22H21F3N4O4 and a molecular weight of 465.45 g/mol. Its IUPAC name is 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(5-fluoro-1,3-benzodioxol-4-yl)-7-(trideuteriomethoxy)quinazolin-4-amine.

Molecular Properties

Compound Name5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(5-fluoro-1,3-benzodioxol-4-yl)-7-(trideuteriomethoxy)quinazolin-4-amine
PubChem CID155767972
Molecular FormulaC22H21F3N4O4
Molecular Weight465.45 g/mol
Exact Mass465.17
IUPAC Name5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(5-fluoro-1,3-benzodioxol-4-yl)-7-(trideuteriomethoxy)quinazolin-4-amine
SMILES[2H]C([2H])([2H])Oc1cc(O[C@@H]2CCN(C)CC2(F)F)c2c(Nc3c(F)ccc4c3OCO4)ncnc2c1
InChIInChI=1S/C22H21F3N4O4/c1-29-6-5-17(22(24,25)9-29)33-16-8-12(30-2)7-14-18(16)21(27-10-26-14)28-19-13(23)3-4-15-20(19)32-11-31-15/h3-4,7-8,10,17H,5-6,9,11H2,1-2H3,(H,26,27,28)/t17-/m1/s1/i2D3
InChIKeyWQLYBAXKFQCKAW-NVNSKBCASA-N
XLogP3.97
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(5-fluoro-1,3-benzodioxol-4-yl)-7-(trideuteriomethoxy)quinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(5-chloro-1,3-benzodioxol-4-yl)oxy]-5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazoline
CID 155767973
[4-chloro-3-[[5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]-2-methylphenoxy]methanol
CID 167056614
4-chloro-5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazoline
CID 146181446
5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[4-[(6-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]-3-methylphenyl]-7-methoxyquinazolin-4-amine
CID 159238838
N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-[2-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]quinazolin-4-amine
CID 173003015
5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-fluoro-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine
CID 155482989
N-(3H-1,2-benzodioxol-7-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride
CID 22140758
6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[2-fluoro-3-(2-trimethylsilylethynyl)phenyl]-7-methoxyquinazolin-4-amine
CID 170672739
N-(1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine
CID 11974021
6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-ethynyl-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 137455759
6-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-(trideuteriomethoxy)quinazolin-4-amine
CID 137455766
N-(5-chloro-2,2-dideuterio-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-[2-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]quinazolin-4-amine
CID 138698452

Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(5-fluoro-1,3-benzodioxol-4-yl)-7-(trideuteriomethoxy)quinazolin-4-amine?
The IUPAC name of 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(5-fluoro-1,3-benzodioxol-4-yl)-7-(trideuteriomethoxy)quinazolin-4-amine (CID 155767972) is 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(5-fluoro-1,3-benzodioxol-4-yl)-7-(trideuteriomethoxy)quinazolin-4-amine.
What is the SMILES notation for 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(5-fluoro-1,3-benzodioxol-4-yl)-7-(trideuteriomethoxy)quinazolin-4-amine?
The canonical SMILES for 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(5-fluoro-1,3-benzodioxol-4-yl)-7-(trideuteriomethoxy)quinazolin-4-amine is [2H]C([2H])([2H])Oc1cc(O[C@@H]2CCN(C)CC2(F)F)c2c(Nc3c(F)ccc4c3OCO4)ncnc2c1.
What is the InChIKey of 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(5-fluoro-1,3-benzodioxol-4-yl)-7-(trideuteriomethoxy)quinazolin-4-amine?
The InChIKey is WQLYBAXKFQCKAW-NVNSKBCASA-N. The full InChI is InChI=1S/C22H21F3N4O4/c1-29-6-5-17(22(24,25)9-29)33-16-8-12(30-2)7-14-18(16)21(27-10-26-14)28-19-13(23)3-4-15-20(19)32-11-31-15/h3-4,7-8,10,17H,5-6,9,11H2,1-2H3,(H,26,27,28)/t17-/m1/s1/i2D3.
What are the key properties of 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(5-fluoro-1,3-benzodioxol-4-yl)-7-(trideuteriomethoxy)quinazolin-4-amine?
5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(5-fluoro-1,3-benzodioxol-4-yl)-7-(trideuteriomethoxy)quinazolin-4-amine has a molecular weight of 465.45 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(5-fluoro-1,3-benzodioxol-4-yl)-7-(trideuteriomethoxy)quinazolin-4-amine is sourced from PubChem (CID 155767972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).