6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-N-(3-ethynyl-2-fluorophenyl)-7-(trideuteriomethoxy)quinazolin-4-amine

C25H23F3N4O3 — CID 137455775

IUPAC6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-N-(3-ethynyl-2-fluorophenyl)-7-(trideuteriomethoxy)quinazolin-4-amine
SMILES[2H]C([2H])([2H])Oc1cc2ncnc(Nc3cccc(C#C)c3F)c2cc1O[C@@H]1CCN(C2COC2)CC1(F)F
InChIInChI=1S/C25H23F3N4O3/c1-3-15-5-4-6-18(23(15)26)31-24-17-9-21(20(33-2)10-19(17)29-14-30-24)35-22-7-8-32(13-25(22,27)28)16-11-34-12-16/h1,4-6,9-10,14,16,22H,7-8,11-13H2,2H3,(H,29,30,31)/t22-/m1/s1/i2D3
InChIKeyHRDRIEGBQJKOLC-FQAOFQEZSA-N
MW487.50 g/mol
LogP3.99
Rot. Bonds7

About 6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-N-(3-ethynyl-2-fluorophenyl)-7-(trideuteriomethoxy)quinazolin-4-amine

6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-N-(3-ethynyl-2-fluorophenyl)-7-(trideuteriomethoxy)quinazolin-4-amine (PubChem CID 137455775) has the molecular formula C25H23F3N4O3 and a molecular weight of 487.50 g/mol. Its IUPAC name is 6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-N-(3-ethynyl-2-fluorophenyl)-7-(trideuteriomethoxy)quinazolin-4-amine.

Molecular Properties

Compound Name6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-N-(3-ethynyl-2-fluorophenyl)-7-(trideuteriomethoxy)quinazolin-4-amine
PubChem CID137455775
Molecular FormulaC25H23F3N4O3
Molecular Weight487.50 g/mol
Exact Mass487.19
IUPAC Name6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-N-(3-ethynyl-2-fluorophenyl)-7-(trideuteriomethoxy)quinazolin-4-amine
SMILES[2H]C([2H])([2H])Oc1cc2ncnc(Nc3cccc(C#C)c3F)c2cc1O[C@@H]1CCN(C2COC2)CC1(F)F
InChIInChI=1S/C25H23F3N4O3/c1-3-15-5-4-6-18(23(15)26)31-24-17-9-21(20(33-2)10-19(17)29-14-30-24)35-22-7-8-32(13-25(22,27)28)16-11-34-12-16/h1,4-6,9-10,14,16,22H,7-8,11-13H2,2H3,(H,29,30,31)/t22-/m1/s1/i2D3
InChIKeyHRDRIEGBQJKOLC-FQAOFQEZSA-N
XLogP3.99
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-N-(3-ethynyl-2-fluorophenyl)-7-(trideuteriomethoxy)quinazolin-4-amine with MolForge

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Related Compounds

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
6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-ethynyl-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 137455759
6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[2-fluoro-3-(2-trimethylsilylethynyl)phenyl]-7-methoxyquinazolin-4-amine
CID 170672739
6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-N-(3-ethynyl-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 174175225
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid
CID 69435585
1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethanone
CID 10433617
N-(3-chloro-2-fluorophenyl)-6,7-bis(oxolan-3-yloxy)quinazolin-4-amine
CID 24743956
6-(4-aminocyclohexyl)oxy-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 25017541
7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(2,3-difluorophenyl)-6-methoxyquinazolin-4-amine
CID 58617000
N-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide
CID 58294896
4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazin-2-one
CID 24999367
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-ethylpiperidine-1-carboxamide
CID 59557981

Frequently Asked Questions

What is the IUPAC name of 6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-N-(3-ethynyl-2-fluorophenyl)-7-(trideuteriomethoxy)quinazolin-4-amine?
The IUPAC name of 6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-N-(3-ethynyl-2-fluorophenyl)-7-(trideuteriomethoxy)quinazolin-4-amine (CID 137455775) is 6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-N-(3-ethynyl-2-fluorophenyl)-7-(trideuteriomethoxy)quinazolin-4-amine.
What is the SMILES notation for 6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-N-(3-ethynyl-2-fluorophenyl)-7-(trideuteriomethoxy)quinazolin-4-amine?
The canonical SMILES for 6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-N-(3-ethynyl-2-fluorophenyl)-7-(trideuteriomethoxy)quinazolin-4-amine is [2H]C([2H])([2H])Oc1cc2ncnc(Nc3cccc(C#C)c3F)c2cc1O[C@@H]1CCN(C2COC2)CC1(F)F.
What is the InChIKey of 6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-N-(3-ethynyl-2-fluorophenyl)-7-(trideuteriomethoxy)quinazolin-4-amine?
The InChIKey is HRDRIEGBQJKOLC-FQAOFQEZSA-N. The full InChI is InChI=1S/C25H23F3N4O3/c1-3-15-5-4-6-18(23(15)26)31-24-17-9-21(20(33-2)10-19(17)29-14-30-24)35-22-7-8-32(13-25(22,27)28)16-11-34-12-16/h1,4-6,9-10,14,16,22H,7-8,11-13H2,2H3,(H,29,30,31)/t22-/m1/s1/i2D3.
What are the key properties of 6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-N-(3-ethynyl-2-fluorophenyl)-7-(trideuteriomethoxy)quinazolin-4-amine?
6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-N-(3-ethynyl-2-fluorophenyl)-7-(trideuteriomethoxy)quinazolin-4-amine has a molecular weight of 487.50 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-N-(3-ethynyl-2-fluorophenyl)-7-(trideuteriomethoxy)quinazolin-4-amine is sourced from PubChem (CID 137455775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).