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]-5-azatricyclo[5.2.1.03,9]decan-1-yl]prop-2-en-1-one

C34H37N9O2 — CID 177238302

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]-5-azatricyclo[5.2.1.03,9]decan-1-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]-5-azatricyclo[5.2.1.03,9]decan-1-yl]prop-2-en-1-one (PubChem CID 177238302) has the molecular formula C34H37N9O2 and a molecular weight of 603.73 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]-5-azatricyclo[5.2.1.03,9]decan-1-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]-5-azatricyclo[5.2.1.03,9]decan-1-yl]prop-2-en-1-one
• PubChem CID: 177238302
• Molecular Formula: C34H37N9O2
• Molecular Weight: 603.73 g/mol
• Exact Mass: 603.31
• 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]-5-azatricyclo[5.2.1.03,9]decan-1-yl]prop-2-en-1-one
• SMILES: C=C(CN(C)C)C(=O)C12CC3CC1C(CN(c1ccn4ncnc(Nc5ccc(Oc6ccn7ncnc7c6)c(C)c5)c14)C3)C2
• InChI: InChI=1S/C34H37N9O2/c1-21-11-25(5-6-29(21)45-26-7-9-42-30(13-26)35-19-37-42)39-33-31-28(8-10-43(31)38-20-36-33)41-17-23-12-27-24(18-41)15-34(27,14-23)32(44)22(2)16-40(3)4/h5-11,13,19-20,23-24,27H,2,12,14-18H2,1,3-4H3,(H,36,38,39)
• InChIKey: RRBFGHXDGMANBU-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 105.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	603.73
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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]-5-azatricyclo[5.2.1.03,9]decan-1-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]-5-azatricyclo[5.2.1.03,9]decan-1-yl]prop-2-en-1-one (CID 177238302) 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]-5-azatricyclo[5.2.1.03,9]decan-1-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]-5-azatricyclo[5.2.1.03,9]decan-1-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]-5-azatricyclo[5.2.1.03,9]decan-1-yl]prop-2-en-1-one is C=C(CN(C)C)C(=O)C12CC3CC1C(CN(c1ccn4ncnc(Nc5ccc(Oc6ccn7ncnc7c6)c(C)c5)c14)C3)C2.

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]-5-azatricyclo[5.2.1.03,9]decan-1-yl]prop-2-en-1-one?

The InChIKey is RRBFGHXDGMANBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N9O2/c1-21-11-25(5-6-29(21)45-26-7-9-42-30(13-26)35-19-37-42)39-33-31-28(8-10-43(31)38-20-36-33)41-17-23-12-27-24(18-41)15-34(27,14-23)32(44)22(2)16-40(3)4/h5-11,13,19-20,23-24,27H,2,12,14-18H2,1,3-4H3,(H,36,38,39).

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]-5-azatricyclo[5.2.1.03,9]decan-1-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]-5-azatricyclo[5.2.1.03,9]decan-1-yl]prop-2-en-1-one has a molecular weight of 603.73 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 11 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]-5-azatricyclo[5.2.1.03,9]decan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 177238302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).