5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[4-[(6-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]-3-methylphenyl]-7-methoxyquinazolin-4-amine

C56H52F6N14O6 — CID 159238838

IUPAC5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[4-[(6-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]-3-methylphenyl]-7-methoxyquinazolin-4-amine
SMILESCOc1cc(OC2CCN(C)CC2(F)F)c2c(Nc3ccc(Oc4cc5ncnn5cc4F)c(C)c3)ncnc2c1.COc1cc(OC2CCN(C)CC2(F)F)c2c(Nc3ccc(Oc4cc5ncnn5cc4F)c(C)c3)ncnc2c1
InChIInChI=1S/2C28H26F3N7O3/c2*1-16-8-17(4-5-21(16)40-22-11-25-33-15-35-38(25)12-19(22)29)36-27-26-20(32-14-34-27)9-18(39-3)10-23(26)41-24-6-7-37(2)13-28(24,30)31/h2*4-5,8-12,14-15,24H,6-7,13H2,1-3H3,(H,32,34,36)
InChIKeyKTUUHBCZVPQTHR-UHFFFAOYSA-N
MW1131.11 g/mol
LogP10.77
Rot. Bonds14

About 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[4-[(6-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]-3-methylphenyl]-7-methoxyquinazolin-4-amine

5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[4-[(6-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]-3-methylphenyl]-7-methoxyquinazolin-4-amine (PubChem CID 159238838) has the molecular formula C56H52F6N14O6 and a molecular weight of 1131.11 g/mol. Its IUPAC name is 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[4-[(6-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]-3-methylphenyl]-7-methoxyquinazolin-4-amine.

Molecular Properties

Compound Name5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[4-[(6-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]-3-methylphenyl]-7-methoxyquinazolin-4-amine
PubChem CID159238838
Molecular FormulaC56H52F6N14O6
Molecular Weight1131.11 g/mol
Exact Mass1130.41
IUPAC Name5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[4-[(6-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]-3-methylphenyl]-7-methoxyquinazolin-4-amine
SMILESCOc1cc(OC2CCN(C)CC2(F)F)c2c(Nc3ccc(Oc4cc5ncnn5cc4F)c(C)c3)ncnc2c1.COc1cc(OC2CCN(C)CC2(F)F)c2c(Nc3ccc(Oc4cc5ncnn5cc4F)c(C)c3)ncnc2c1
InChIInChI=1S/2C28H26F3N7O3/c2*1-16-8-17(4-5-21(16)40-22-11-25-33-15-35-38(25)12-19(22)29)36-27-26-20(32-14-34-27)9-18(39-3)10-23(26)41-24-6-7-37(2)13-28(24,30)31/h2*4-5,8-12,14-15,24H,6-7,13H2,1-3H3,(H,32,34,36)
InChIKeyKTUUHBCZVPQTHR-UHFFFAOYSA-N
XLogP10.77
TPSA197.86 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.11
LogP ≤ 510.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Analyze 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[4-[(6-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]-3-methylphenyl]-7-methoxyquinazolin-4-amine with MolForge

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Related Compounds

5-(5,5-difluoro-1-methylazepan-4-yl)oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine;5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[4-[(6-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]-3-methylphenyl]-6-methoxyquinazolin-4-amine;5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[4-[(6-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]-3-methylphenyl]-7-methoxyquinazolin-4-amine;5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-5-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]oxyquinazolin-4-amine
CID 167618686
5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-fluoro-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine
CID 155482989
5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-ylmethyl)phenyl]quinazolin-4-amine
CID 166890606
5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-propan-2-yloxypyrido[3,4-d]pyrimidin-4-amine
CID 166739659
N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)phenyl]-5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxypyrido[3,4-d]pyrimidin-4-amine
CID 166739542
[4-chloro-3-[[5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]-2-methylphenoxy]methanol
CID 167056614
5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-N-[3-methyl-4-(tetrazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,4-d]pyrimidin-4-amine
CID 166739575
N-[4-[(2-fluorophenyl)methoxy]-3-methylphenyl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68887849
4-chloro-5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazoline
CID 146181446
N'-[6-[4-[[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxyquinazolin-4-yl]amino]-2-methylphenoxy]pyrimidin-4-yl]methanimidamide
CID 174099456
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-methoxy-N-(3-methyl-4-phenylmethoxyphenyl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68955817

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[4-[(6-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]-3-methylphenyl]-7-methoxyquinazolin-4-amine?
The IUPAC name of 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[4-[(6-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]-3-methylphenyl]-7-methoxyquinazolin-4-amine (CID 159238838) is 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[4-[(6-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]-3-methylphenyl]-7-methoxyquinazolin-4-amine.
What is the SMILES notation for 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[4-[(6-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]-3-methylphenyl]-7-methoxyquinazolin-4-amine?
The canonical SMILES for 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[4-[(6-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]-3-methylphenyl]-7-methoxyquinazolin-4-amine is COc1cc(OC2CCN(C)CC2(F)F)c2c(Nc3ccc(Oc4cc5ncnn5cc4F)c(C)c3)ncnc2c1.COc1cc(OC2CCN(C)CC2(F)F)c2c(Nc3ccc(Oc4cc5ncnn5cc4F)c(C)c3)ncnc2c1.
What is the InChIKey of 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[4-[(6-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]-3-methylphenyl]-7-methoxyquinazolin-4-amine?
The InChIKey is KTUUHBCZVPQTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H26F3N7O3/c2*1-16-8-17(4-5-21(16)40-22-11-25-33-15-35-38(25)12-19(22)29)36-27-26-20(32-14-34-27)9-18(39-3)10-23(26)41-24-6-7-37(2)13-28(24,30)31/h2*4-5,8-12,14-15,24H,6-7,13H2,1-3H3,(H,32,34,36).
What are the key properties of 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[4-[(6-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]-3-methylphenyl]-7-methoxyquinazolin-4-amine?
5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[4-[(6-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]-3-methylphenyl]-7-methoxyquinazolin-4-amine has a molecular weight of 1131.11 g/mol, XLogP of 10.77, 14 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[4-[(6-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]-3-methylphenyl]-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 159238838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).