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

C23H21F3N4O — CID 174175225

IUPAC6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-N-(3-ethynyl-2-fluorophenyl)-7-methoxyquinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c([C@H]4CCN(C)CC4(F)F)cc23)c1F
InChIInChI=1S/C23H21F3N4O/c1-4-14-6-5-7-18(21(14)24)29-22-16-10-15(17-8-9-30(2)12-23(17,25)26)20(31-3)11-19(16)27-13-28-22/h1,5-7,10-11,13,17H,8-9,12H2,2-3H3,(H,27,28,29)/t17-/m1/s1
InChIKeyHWIIURKFDIBTCC-QGZVFWFLSA-N
MW426.44 g/mol
LogP4.56
Rot. Bonds4

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

6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-N-(3-ethynyl-2-fluorophenyl)-7-methoxyquinazolin-4-amine (PubChem CID 174175225) has the molecular formula C23H21F3N4O and a molecular weight of 426.44 g/mol. Its IUPAC name is 6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-N-(3-ethynyl-2-fluorophenyl)-7-methoxyquinazolin-4-amine.

Molecular Properties

Compound Name6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-N-(3-ethynyl-2-fluorophenyl)-7-methoxyquinazolin-4-amine
PubChem CID174175225
Molecular FormulaC23H21F3N4O
Molecular Weight426.44 g/mol
Exact Mass426.17
IUPAC Name6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-N-(3-ethynyl-2-fluorophenyl)-7-methoxyquinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c([C@H]4CCN(C)CC4(F)F)cc23)c1F
InChIInChI=1S/C23H21F3N4O/c1-4-14-6-5-7-18(21(14)24)29-22-16-10-15(17-8-9-30(2)12-23(17,25)26)20(31-3)11-19(16)27-13-28-22/h1,5-7,10-11,13,17H,8-9,12H2,2-3H3,(H,27,28,29)/t17-/m1/s1
InChIKeyHWIIURKFDIBTCC-QGZVFWFLSA-N
XLogP4.56
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(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-(oxetan-3-yl)piperidin-4-yl]oxy-N-(3-ethynyl-2-fluorophenyl)-7-(trideuteriomethoxy)quinazolin-4-amine
CID 137455775
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[[(3R)-1-methylpyrrolidin-3-yl]methyl]quinazolin-4-amine
CID 70870422
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxylate
CID 166539808
N-(3-chloro-2-fluorophenyl)-6-(chloromethyl)-7-methoxyquinazolin-4-amine;ethane
CID 143086548
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[[1-(2-methoxyethyl)piperidin-4-yl]methoxy]quinazolin-4-amine
CID 10391639
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]-9-methyl-2-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 135201558
1-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]pyrrolidin-1-yl]ethanone
CID 59371214
6-(4-aminocyclohexyl)oxy-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 25017541

Frequently Asked Questions

What is the IUPAC name of 6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-N-(3-ethynyl-2-fluorophenyl)-7-methoxyquinazolin-4-amine?
The IUPAC name of 6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-N-(3-ethynyl-2-fluorophenyl)-7-methoxyquinazolin-4-amine (CID 174175225) is 6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-N-(3-ethynyl-2-fluorophenyl)-7-methoxyquinazolin-4-amine.
What is the SMILES notation for 6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-N-(3-ethynyl-2-fluorophenyl)-7-methoxyquinazolin-4-amine?
The canonical SMILES for 6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-N-(3-ethynyl-2-fluorophenyl)-7-methoxyquinazolin-4-amine is C#Cc1cccc(Nc2ncnc3cc(OC)c([C@H]4CCN(C)CC4(F)F)cc23)c1F.
What is the InChIKey of 6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-N-(3-ethynyl-2-fluorophenyl)-7-methoxyquinazolin-4-amine?
The InChIKey is HWIIURKFDIBTCC-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H21F3N4O/c1-4-14-6-5-7-18(21(14)24)29-22-16-10-15(17-8-9-30(2)12-23(17,25)26)20(31-3)11-19(16)27-13-28-22/h1,5-7,10-11,13,17H,8-9,12H2,2-3H3,(H,27,28,29)/t17-/m1/s1.
What are the key properties of 6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-N-(3-ethynyl-2-fluorophenyl)-7-methoxyquinazolin-4-amine?
6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-N-(3-ethynyl-2-fluorophenyl)-7-methoxyquinazolin-4-amine has a molecular weight of 426.44 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-N-(3-ethynyl-2-fluorophenyl)-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 174175225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).