6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-ethynyl-2-fluorophenyl)-7-methoxyquinazolin-4-amine

C23H21F3N4O2 — CID 137455759

IUPAC6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-ethynyl-2-fluorophenyl)-7-methoxyquinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(OC4CCN(C)CC4(F)F)cc23)c1F
InChIInChI=1S/C23H21F3N4O2/c1-4-14-6-5-7-16(21(14)24)29-22-15-10-19(18(31-3)11-17(15)27-13-28-22)32-20-8-9-30(2)12-23(20,25)26/h1,5-7,10-11,13,20H,8-9,12H2,2-3H3,(H,27,28,29)
InChIKeyRIHUDRGMCALEAK-UHFFFAOYSA-N
MW442.44 g/mol
LogP4.22
Rot. Bonds5

About 6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-ethynyl-2-fluorophenyl)-7-methoxyquinazolin-4-amine

6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-ethynyl-2-fluorophenyl)-7-methoxyquinazolin-4-amine (PubChem CID 137455759) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is 6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-ethynyl-2-fluorophenyl)-7-methoxyquinazolin-4-amine.

Molecular Properties

Compound Name6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-ethynyl-2-fluorophenyl)-7-methoxyquinazolin-4-amine
PubChem CID137455759
Molecular FormulaC23H21F3N4O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC Name6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-ethynyl-2-fluorophenyl)-7-methoxyquinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(OC4CCN(C)CC4(F)F)cc23)c1F
InChIInChI=1S/C23H21F3N4O2/c1-4-14-6-5-7-16(21(14)24)29-22-15-10-19(18(31-3)11-17(15)27-13-28-22)32-20-8-9-30(2)12-23(20,25)26/h1,5-7,10-11,13,20H,8-9,12H2,2-3H3,(H,27,28,29)
InChIKeyRIHUDRGMCALEAK-UHFFFAOYSA-N
XLogP4.22
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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-[(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
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
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-ethylpiperidine-1-carboxamide
CID 59557981
6-(4-aminocyclohexyl)oxy-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 25017541
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[[(3R)-1-methylpyrrolidin-3-yl]methyl]quinazolin-4-amine
CID 70870422
tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate
CID 91421063
N-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazine-1-carboxamide
CID 58294878
[(2S,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpiperidin-2-yl] N-methylcarbamate
CID 67370843

Frequently Asked Questions

What is the IUPAC name of 6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-ethynyl-2-fluorophenyl)-7-methoxyquinazolin-4-amine?
The IUPAC name of 6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-ethynyl-2-fluorophenyl)-7-methoxyquinazolin-4-amine (CID 137455759) is 6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-ethynyl-2-fluorophenyl)-7-methoxyquinazolin-4-amine.
What is the SMILES notation for 6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-ethynyl-2-fluorophenyl)-7-methoxyquinazolin-4-amine?
The canonical SMILES for 6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-ethynyl-2-fluorophenyl)-7-methoxyquinazolin-4-amine is C#Cc1cccc(Nc2ncnc3cc(OC)c(OC4CCN(C)CC4(F)F)cc23)c1F.
What is the InChIKey of 6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-ethynyl-2-fluorophenyl)-7-methoxyquinazolin-4-amine?
The InChIKey is RIHUDRGMCALEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c1-4-14-6-5-7-16(21(14)24)29-22-15-10-19(18(31-3)11-17(15)27-13-28-22)32-20-8-9-30(2)12-23(20,25)26/h1,5-7,10-11,13,20H,8-9,12H2,2-3H3,(H,27,28,29).
What are the key properties of 6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-ethynyl-2-fluorophenyl)-7-methoxyquinazolin-4-amine?
6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-ethynyl-2-fluorophenyl)-7-methoxyquinazolin-4-amine has a molecular weight of 442.44 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-ethynyl-2-fluorophenyl)-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 137455759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).