2-[(dimethylamino)methyl]-1-[5-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one

C32H35N9O2 — CID 170967048

About 2-[(dimethylamino)methyl]-1-[5-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one

2-[(dimethylamino)methyl]-1-[5-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one (PubChem CID 170967048) has the molecular formula C32H35N9O2 and a molecular weight of 577.69 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-1-[5-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-[(dimethylamino)methyl]-1-[5-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one
• PubChem CID: 170967048
• Molecular Formula: C32H35N9O2
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.29
• IUPAC Name: 2-[(dimethylamino)methyl]-1-[5-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one
• SMILES: C=C(CN(C)C)C(=O)N1CC2CCC1CC2c1ccn2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c12
• InChI: InChI=1S/C32H35N9O2/c1-20-13-23(6-8-28(20)43-25-9-11-40-29(15-25)33-18-35-40)37-31-30-26(10-12-41(30)36-19-34-31)27-14-24-7-5-22(27)17-39(24)32(42)21(2)16-38(3)4/h6,8-13,15,18-19,22,24,27H,2,5,7,14,16-17H2,1,3-4H3,(H,34,36,37)
• InChIKey: NBWZNBUBMHFJKH-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 105.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-1-[5-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one?

The IUPAC name of 2-[(dimethylamino)methyl]-1-[5-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one (CID 170967048) is 2-[(dimethylamino)methyl]-1-[5-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 2-[(dimethylamino)methyl]-1-[5-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one?

The canonical SMILES for 2-[(dimethylamino)methyl]-1-[5-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one is C=C(CN(C)C)C(=O)N1CC2CCC1CC2c1ccn2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c12.

What is the InChIKey of 2-[(dimethylamino)methyl]-1-[5-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one?

The InChIKey is NBWZNBUBMHFJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N9O2/c1-20-13-23(6-8-28(20)43-25-9-11-40-29(15-25)33-18-35-40)37-31-30-26(10-12-41(30)36-19-34-31)27-14-24-7-5-22(27)17-39(24)32(42)21(2)16-38(3)4/h6,8-13,15,18-19,22,24,27H,2,5,7,14,16-17H2,1,3-4H3,(H,34,36,37).

What are the key properties of 2-[(dimethylamino)methyl]-1-[5-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one?

2-[(dimethylamino)methyl]-1-[5-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one has a molecular weight of 577.69 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(dimethylamino)methyl]-1-[5-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 170967048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).