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

C25H22F4N4O3 — CID 137455766

IUPAC6-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-(trideuteriomethoxy)quinazolin-4-amine
SMILES[2H]C([2H])([2H])Oc1cc2ncnc(Nc3ccc(F)c(C#C)c3F)c2cc1O[C@H]1CCN(C2COC2)CC1(F)F
InChIInChI=1S/C25H22F4N4O3/c1-3-15-17(26)4-5-18(23(15)27)32-24-16-8-21(20(34-2)9-19(16)30-13-31-24)36-22-6-7-33(12-25(22,28)29)14-10-35-11-14/h1,4-5,8-9,13-14,22H,6-7,10-12H2,2H3,(H,30,31,32)/t22-/m0/s1/i2D3
InChIKeySQOKLPULYHNURR-WOWPMFNVSA-N
MW505.49 g/mol
LogP4.13
Rot. Bonds7

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

6-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-(trideuteriomethoxy)quinazolin-4-amine (PubChem CID 137455766) has the molecular formula C25H22F4N4O3 and a molecular weight of 505.49 g/mol. Its IUPAC name is 6-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-(trideuteriomethoxy)quinazolin-4-amine.

Molecular Properties

Compound Name6-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-(trideuteriomethoxy)quinazolin-4-amine
PubChem CID137455766
Molecular FormulaC25H22F4N4O3
Molecular Weight505.49 g/mol
Exact Mass505.18
IUPAC Name6-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-(trideuteriomethoxy)quinazolin-4-amine
SMILES[2H]C([2H])([2H])Oc1cc2ncnc(Nc3ccc(F)c(C#C)c3F)c2cc1O[C@H]1CCN(C2COC2)CC1(F)F
InChIInChI=1S/C25H22F4N4O3/c1-3-15-17(26)4-5-18(23(15)27)32-24-16-8-21(20(34-2)9-19(16)30-13-31-24)36-22-6-7-33(12-25(22,28)29)14-10-35-11-14/h1,4-5,8-9,13-14,22H,6-7,10-12H2,2H3,(H,30,31,32)/t22-/m0/s1/i2D3
InChIKeySQOKLPULYHNURR-WOWPMFNVSA-N
XLogP4.13
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.49
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
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-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxamide
CID 142760923
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
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
7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(4-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 58617011
N-(5-chloro-2-fluorophenyl)-7-methoxy-6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]quinazolin-4-amine
CID 71616847
7-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methoxy]-N-(3,4-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 66838545
N-(4-chloro-2-fluorophenyl)-7-[(4-cyclopentylmorpholin-2-yl)methoxy]-6-methoxyquinazolin-4-amine
CID 59779528
7-[[(3R,3aS,6R,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(2,4-difluorophenyl)-6-methoxyquinazolin-4-amine
CID 66838602

Frequently Asked Questions

What is the IUPAC name of 6-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-(trideuteriomethoxy)quinazolin-4-amine?
The IUPAC name of 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) is 6-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-(trideuteriomethoxy)quinazolin-4-amine.
What is the SMILES notation for 6-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-(trideuteriomethoxy)quinazolin-4-amine?
The canonical SMILES for 6-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-(trideuteriomethoxy)quinazolin-4-amine is [2H]C([2H])([2H])Oc1cc2ncnc(Nc3ccc(F)c(C#C)c3F)c2cc1O[C@H]1CCN(C2COC2)CC1(F)F.
What is the InChIKey of 6-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-(trideuteriomethoxy)quinazolin-4-amine?
The InChIKey is SQOKLPULYHNURR-WOWPMFNVSA-N. The full InChI is InChI=1S/C25H22F4N4O3/c1-3-15-17(26)4-5-18(23(15)27)32-24-16-8-21(20(34-2)9-19(16)30-13-31-24)36-22-6-7-33(12-25(22,28)29)14-10-35-11-14/h1,4-5,8-9,13-14,22H,6-7,10-12H2,2H3,(H,30,31,32)/t22-/m0/s1/i2D3.
What are the key properties of 6-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-(trideuteriomethoxy)quinazolin-4-amine?
6-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-(trideuteriomethoxy)quinazolin-4-amine has a molecular weight of 505.49 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-(trideuteriomethoxy)quinazolin-4-amine is sourced from PubChem (CID 137455766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).