1-[3-[6-amino-8-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]piperidin-1-yl]prop-2-en-1-one

C28H29FN8O2 — CID 176551002

About 1-[3-[6-amino-8-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]piperidin-1-yl]prop-2-en-1-one

1-[3-[6-amino-8-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 176551002) has the molecular formula C28H29FN8O2 and a molecular weight of 528.59 g/mol. Its IUPAC name is 1-[3-[6-amino-8-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[6-amino-8-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 176551002
• Molecular Formula: C28H29FN8O2
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.24
• IUPAC Name: 1-[3-[6-amino-8-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC(N2CCn3c(c(-c4ccc(Oc5nccc(C)n5)c(F)c4)c4c(N)ncnc43)C2)C1
• InChI: InChI=1S/C28H29FN8O2/c1-3-23(38)36-10-4-5-19(14-36)35-11-12-37-21(15-35)24(25-26(30)32-16-33-27(25)37)18-6-7-22(20(29)13-18)39-28-31-9-8-17(2)34-28/h3,6-9,13,16,19H,1,4-5,10-12,14-15H2,2H3,(H2,30,32,33)
• InChIKey: ZYCQGHKBSWJTAS-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 115.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-amino-8-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[6-amino-8-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]piperidin-1-yl]prop-2-en-1-one (CID 176551002) is 1-[3-[6-amino-8-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[6-amino-8-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[6-amino-8-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(N2CCn3c(c(-c4ccc(Oc5nccc(C)n5)c(F)c4)c4c(N)ncnc43)C2)C1.

What is the InChIKey of 1-[3-[6-amino-8-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is ZYCQGHKBSWJTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN8O2/c1-3-23(38)36-10-4-5-19(14-36)35-11-12-37-21(15-35)24(25-26(30)32-16-33-27(25)37)18-6-7-22(20(29)13-18)39-28-31-9-8-17(2)34-28/h3,6-9,13,16,19H,1,4-5,10-12,14-15H2,2H3,(H2,30,32,33).

What are the key properties of 1-[3-[6-amino-8-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]piperidin-1-yl]prop-2-en-1-one?

1-[3-[6-amino-8-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 528.59 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-amino-8-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176551002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).