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

C69H60F12N12O6 — CID 158956985

IUPAC6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine;6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine;6-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine
SMILESC#Cc1c(F)ccc(Nc2ncnc3cc(OC)c(OC4CCN(C)CC4(F)F)cc23)c1F.C#Cc1c(F)ccc(Nc2ncnc3cc(OC)c(O[C@@H]4CCN(C)CC4(F)F)cc23)c1F.C#Cc1c(F)ccc(Nc2ncnc3cc(OC)c(O[C@H]4CCN(C)CC4(F)F)cc23)c1F
InChIInChI=1S/3C23H20F4N4O2/c3*1-4-13-15(24)5-6-16(21(13)25)30-22-14-9-19(18(32-3)10-17(14)28-12-29-22)33-20-7-8-31(2)11-23(20,26)27/h3*1,5-6,9-10,12,20H,7-8,11H2,2-3H3,(H,28,29,30)/t2*20-;/m10./s1
InChIKeyJMCZPAAUHHSOKZ-DCSCKUOQSA-N
MW1381.29 g/mol
LogP13.08
Rot. Bonds15

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

6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine;6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine;6-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine (PubChem CID 158956985) has the molecular formula C69H60F12N12O6 and a molecular weight of 1381.29 g/mol. Its IUPAC name is 6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine;6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine;6-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine.

Molecular Properties

Compound Name6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine;6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine;6-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine
PubChem CID158956985
Molecular FormulaC69H60F12N12O6
Molecular Weight1381.29 g/mol
Exact Mass1380.46
IUPAC Name6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine;6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine;6-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine
SMILESC#Cc1c(F)ccc(Nc2ncnc3cc(OC)c(OC4CCN(C)CC4(F)F)cc23)c1F.C#Cc1c(F)ccc(Nc2ncnc3cc(OC)c(O[C@@H]4CCN(C)CC4(F)F)cc23)c1F.C#Cc1c(F)ccc(Nc2ncnc3cc(OC)c(O[C@H]4CCN(C)CC4(F)F)cc23)c1F
InChIInChI=1S/3C23H20F4N4O2/c3*1-4-13-15(24)5-6-16(21(13)25)30-22-14-9-19(18(32-3)10-17(14)28-12-29-22)33-20-7-8-31(2)11-23(20,26)27/h3*1,5-6,9-10,12,20H,7-8,11H2,2-3H3,(H,28,29,30)/t2*20-;/m10./s1
InChIKeyJMCZPAAUHHSOKZ-DCSCKUOQSA-N
XLogP13.08
TPSA178.53 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001381.29
LogP ≤ 513.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine;6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine;6-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine with MolForge

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6-methoxy-N-(3-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
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CID 5330172

Frequently Asked Questions

What is the IUPAC name of 6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine;6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine;6-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine?
The IUPAC name of 6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine;6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine;6-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine (CID 158956985) is 6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine;6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine;6-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine.
What is the SMILES notation for 6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine;6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine;6-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine?
The canonical SMILES for 6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine;6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine;6-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine is C#Cc1c(F)ccc(Nc2ncnc3cc(OC)c(OC4CCN(C)CC4(F)F)cc23)c1F.C#Cc1c(F)ccc(Nc2ncnc3cc(OC)c(O[C@@H]4CCN(C)CC4(F)F)cc23)c1F.C#Cc1c(F)ccc(Nc2ncnc3cc(OC)c(O[C@H]4CCN(C)CC4(F)F)cc23)c1F.
What is the InChIKey of 6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine;6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine;6-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine?
The InChIKey is JMCZPAAUHHSOKZ-DCSCKUOQSA-N. The full InChI is InChI=1S/3C23H20F4N4O2/c3*1-4-13-15(24)5-6-16(21(13)25)30-22-14-9-19(18(32-3)10-17(14)28-12-29-22)33-20-7-8-31(2)11-23(20,26)27/h3*1,5-6,9-10,12,20H,7-8,11H2,2-3H3,(H,28,29,30)/t2*20-;/m10./s1.
What are the key properties of 6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine;6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine;6-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine?
6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine;6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine;6-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine has a molecular weight of 1381.29 g/mol, XLogP of 13.08, 15 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine;6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine;6-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 158956985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).