5-(5,6-dimethoxy-3-pyridinyl)-2-[6-[[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]phenol

C28H34FN5O3 — CID 167305770

About 5-(5,6-dimethoxy-3-pyridinyl)-2-[6-[[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]phenol

5-(5,6-dimethoxy-3-pyridinyl)-2-[6-[[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]phenol (PubChem CID 167305770) has the molecular formula C28H34FN5O3 and a molecular weight of 507.61 g/mol. Its IUPAC name is 5-(5,6-dimethoxy-3-pyridinyl)-2-[6-[[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]phenol.

Molecular Properties

• Compound Name: 5-(5,6-dimethoxy-3-pyridinyl)-2-[6-[[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]phenol
• PubChem CID: 167305770
• Molecular Formula: C28H34FN5O3
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.26
• IUPAC Name: 5-(5,6-dimethoxy-3-pyridinyl)-2-[6-[[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]phenol
• SMILES: COc1cc(-c2ccc(-c3ncc(N(C)[C@@H]4C[C@@]5(C)CCC[C@](C)(C5)[C@@H]4F)nn3)c(O)c2)cnc1OC
• InChI: InChI=1S/C28H34FN5O3/c1-27-9-6-10-28(2,16-27)24(29)20(13-27)34(3)23-15-30-25(33-32-23)19-8-7-17(11-21(19)35)18-12-22(36-4)26(37-5)31-14-18/h7-8,11-12,14-15,20,24,35H,6,9-10,13,16H2,1-5H3/t20-,24-,27-,28-/m1/s1
• InChIKey: QUFNNNAQROUUAJ-GZSOAFARSA-N
• XLogP: 5.46
• TPSA: 93.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(5,6-dimethoxy-3-pyridinyl)-2-[6-[[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]phenol?

The IUPAC name of 5-(5,6-dimethoxy-3-pyridinyl)-2-[6-[[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]phenol (CID 167305770) is 5-(5,6-dimethoxy-3-pyridinyl)-2-[6-[[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]phenol.

What is the SMILES notation for 5-(5,6-dimethoxy-3-pyridinyl)-2-[6-[[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]phenol?

The canonical SMILES for 5-(5,6-dimethoxy-3-pyridinyl)-2-[6-[[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]phenol is COc1cc(-c2ccc(-c3ncc(N(C)[C@@H]4C[C@@]5(C)CCC[C@](C)(C5)[C@@H]4F)nn3)c(O)c2)cnc1OC.

What is the InChIKey of 5-(5,6-dimethoxy-3-pyridinyl)-2-[6-[[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]phenol?

The InChIKey is QUFNNNAQROUUAJ-GZSOAFARSA-N. The full InChI is InChI=1S/C28H34FN5O3/c1-27-9-6-10-28(2,16-27)24(29)20(13-27)34(3)23-15-30-25(33-32-23)19-8-7-17(11-21(19)35)18-12-22(36-4)26(37-5)31-14-18/h7-8,11-12,14-15,20,24,35H,6,9-10,13,16H2,1-5H3/t20-,24-,27-,28-/m1/s1.

What are the key properties of 5-(5,6-dimethoxy-3-pyridinyl)-2-[6-[[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]phenol?

5-(5,6-dimethoxy-3-pyridinyl)-2-[6-[[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]phenol has a molecular weight of 507.61 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5,6-dimethoxy-3-pyridinyl)-2-[6-[[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]phenol is sourced from PubChem (CID 167305770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).