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-methylquinazolin-4-amine

C56H52F6N14O4 — CID 158953239

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]-6-methylquinazolin-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-methylquinazolin-4-amine (PubChem CID 158953239) has the molecular formula C56H52F6N14O4 and a molecular weight of 1099.11 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]-6-methylquinazolin-4-amine.

Molecular Properties

• Compound Name: 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-methylquinazolin-4-amine
• PubChem CID: 158953239
• Molecular Formula: C56H52F6N14O4
• Molecular Weight: 1099.11 g/mol
• Exact Mass: 1098.42
• IUPAC Name: 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-methylquinazolin-4-amine
• SMILES: Cc1cc(Nc2ncnc3ccc(C)c(OC4CCN(C)CC4(F)F)c23)ccc1Oc1cc2ncnn2cc1F.Cc1cc(Nc2ncnc3ccc(C)c(OC4CCN(C)CC4(F)F)c23)ccc1Oc1cc2ncnn2cc1F
• InChI: InChI=1S/2C28H26F3N7O2/c2*1-16-4-6-20-25(26(16)40-23-8-9-37(3)13-28(23,30)31)27(34-14-32-20)36-18-5-7-21(17(2)10-18)39-22-11-24-33-15-35-38(24)12-19(22)29/h2*4-7,10-12,14-15,23H,8-9,13H2,1-3H3,(H,32,34,36)
• InChIKey: JLRPVGRYKBHKQT-UHFFFAOYSA-N
• XLogP: 11.37
• TPSA: 179.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.11
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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]-6-methylquinazolin-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]-6-methylquinazolin-4-amine (CID 158953239) 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]-6-methylquinazolin-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]-6-methylquinazolin-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]-6-methylquinazolin-4-amine is Cc1cc(Nc2ncnc3ccc(C)c(OC4CCN(C)CC4(F)F)c23)ccc1Oc1cc2ncnn2cc1F.Cc1cc(Nc2ncnc3ccc(C)c(OC4CCN(C)CC4(F)F)c23)ccc1Oc1cc2ncnn2cc1F.

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]-6-methylquinazolin-4-amine?

The InChIKey is JLRPVGRYKBHKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H26F3N7O2/c2*1-16-4-6-20-25(26(16)40-23-8-9-37(3)13-28(23,30)31)27(34-14-32-20)36-18-5-7-21(17(2)10-18)39-22-11-24-33-15-35-38(24)12-19(22)29/h2*4-7,10-12,14-15,23H,8-9,13H2,1-3H3,(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]-6-methylquinazolin-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-methylquinazolin-4-amine has a molecular weight of 1099.11 g/mol, XLogP of 11.37, 12 rotatable bonds, 2 hydrogen bond donors, and 18 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]-6-methylquinazolin-4-amine is sourced from PubChem (CID 158953239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).