bis(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);methane

C56H58F4N14O4 — CID 158036209

About bis(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);methane

bis(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);methane (PubChem CID 158036209) has the molecular formula C56H58F4N14O4 and a molecular weight of 1067.17 g/mol. Its IUPAC name is bis(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);methane.

Molecular Properties

• Compound Name: bis(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);methane
• PubChem CID: 158036209
• Molecular Formula: C56H58F4N14O4
• Molecular Weight: 1067.17 g/mol
• Exact Mass: 1066.47
• IUPAC Name: bis(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);methane
• SMILES: C.C.Cc1cc(Nc2ncnc3cccc(OC4CCN(C)CC4(F)F)c23)ccc1Oc1ccn2ncnc2c1.Cc1cc(Nc2ncnc3cccc(OC4CCN(C)CC4(F)F)c23)ccc1Oc1ccn2ncnc2c1
• InChI: InChI=1S/2C27H25F2N7O2.2CH4/c2*1-17-12-18(6-7-21(17)37-19-8-11-36-24(13-19)31-16-33-36)34-26-25-20(30-15-32-26)4-3-5-22(25)38-23-9-10-35(2)14-27(23,28)29;;/h2*3-8,11-13,15-16,23H,9-10,14H2,1-2H3,(H,30,32,34);2*1H4
• InChIKey: FHTSSTVQUZHROP-UHFFFAOYSA-N
• XLogP: 11.74
• TPSA: 179.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.17
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of bis(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);methane?

The IUPAC name of bis(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);methane (CID 158036209) is bis(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);methane.

What is the SMILES notation for bis(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);methane?

The canonical SMILES for bis(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);methane is C.C.Cc1cc(Nc2ncnc3cccc(OC4CCN(C)CC4(F)F)c23)ccc1Oc1ccn2ncnc2c1.Cc1cc(Nc2ncnc3cccc(OC4CCN(C)CC4(F)F)c23)ccc1Oc1ccn2ncnc2c1.

What is the InChIKey of bis(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);methane?

The InChIKey is FHTSSTVQUZHROP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H25F2N7O2.2CH4/c2*1-17-12-18(6-7-21(17)37-19-8-11-36-24(13-19)31-16-33-36)34-26-25-20(30-15-32-26)4-3-5-22(25)38-23-9-10-35(2)14-27(23,28)29;;/h2*3-8,11-13,15-16,23H,9-10,14H2,1-2H3,(H,30,32,34);2*1H4.

What are the key properties of bis(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);methane?

bis(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);methane has a molecular weight of 1067.17 g/mol, XLogP of 11.74, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(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);methane is sourced from PubChem (CID 158036209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).