2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5,6-dimethoxy-3-pyridinyl)phenol

C29H36N6O3 — CID 167302178

About 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5,6-dimethoxy-3-pyridinyl)phenol

2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5,6-dimethoxy-3-pyridinyl)phenol (PubChem CID 167302178) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5,6-dimethoxy-3-pyridinyl)phenol.

Molecular Properties

• Compound Name: 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5,6-dimethoxy-3-pyridinyl)phenol
• PubChem CID: 167302178
• Molecular Formula: C29H36N6O3
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.28
• IUPAC Name: 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5,6-dimethoxy-3-pyridinyl)phenol
• SMILES: COc1cc(-c2ccc(-c3ncc(N(C4CC4)C4C[C@]5(C)CCC[C@](C)(C4)N5)nn3)c(O)c2)cnc1OC
• InChI: InChI=1S/C29H36N6O3/c1-28-10-5-11-29(2,34-28)15-21(14-28)35(20-7-8-20)25-17-30-26(33-32-25)22-9-6-18(12-23(22)36)19-13-24(37-3)27(38-4)31-16-19/h6,9,12-13,16-17,20-21,34,36H,5,7-8,10-11,14-15H2,1-4H3/t21?,28-,29+
• InChIKey: GQZJSJZWTPJTKC-SBCITRRXSA-N
• XLogP: 4.75
• TPSA: 105.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5,6-dimethoxy-3-pyridinyl)phenol?

The IUPAC name of 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5,6-dimethoxy-3-pyridinyl)phenol (CID 167302178) is 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5,6-dimethoxy-3-pyridinyl)phenol.

What is the SMILES notation for 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5,6-dimethoxy-3-pyridinyl)phenol?

The canonical SMILES for 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5,6-dimethoxy-3-pyridinyl)phenol is COc1cc(-c2ccc(-c3ncc(N(C4CC4)C4C[C@]5(C)CCC[C@](C)(C4)N5)nn3)c(O)c2)cnc1OC.

What is the InChIKey of 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5,6-dimethoxy-3-pyridinyl)phenol?

The InChIKey is GQZJSJZWTPJTKC-SBCITRRXSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-28-10-5-11-29(2,34-28)15-21(14-28)35(20-7-8-20)25-17-30-26(33-32-25)22-9-6-18(12-23(22)36)19-13-24(37-3)27(38-4)31-16-19/h6,9,12-13,16-17,20-21,34,36H,5,7-8,10-11,14-15H2,1-4H3/t21?,28-,29+.

What are the key properties of 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5,6-dimethoxy-3-pyridinyl)phenol?

2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5,6-dimethoxy-3-pyridinyl)phenol has a molecular weight of 516.65 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5,6-dimethoxy-3-pyridinyl)phenol is sourced from PubChem (CID 167302178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).