2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-4-(methylaminomethyl)-6-(4-methylpiperazin-1-yl)-3H-pyrrolo[3,4-c]pyridin-1-one

C26H33N9O — CID 167495260

About 2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-4-(methylaminomethyl)-6-(4-methylpiperazin-1-yl)-3H-pyrrolo[3,4-c]pyridin-1-one

2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-4-(methylaminomethyl)-6-(4-methylpiperazin-1-yl)-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 167495260) has the molecular formula C26H33N9O and a molecular weight of 487.61 g/mol. Its IUPAC name is 2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-4-(methylaminomethyl)-6-(4-methylpiperazin-1-yl)-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

• Compound Name: 2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-4-(methylaminomethyl)-6-(4-methylpiperazin-1-yl)-3H-pyrrolo[3,4-c]pyridin-1-one
• PubChem CID: 167495260
• Molecular Formula: C26H33N9O
• Molecular Weight: 487.61 g/mol
• Exact Mass: 487.28
• IUPAC Name: 2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-4-(methylaminomethyl)-6-(4-methylpiperazin-1-yl)-3H-pyrrolo[3,4-c]pyridin-1-one
• SMILES: CNCc1nc(N2CCN(C)CC2)cc2c1CN(c1cccc(-c3nnc4n3C(C)(C)CC4)n1)C2=O
• InChI: InChI=1S/C26H33N9O/c1-26(2)9-8-22-30-31-24(35(22)26)19-6-5-7-21(28-19)34-16-18-17(25(34)36)14-23(29-20(18)15-27-3)33-12-10-32(4)11-13-33/h5-7,14,27H,8-13,15-16H2,1-4H3
• InChIKey: TZMKQKXDESUXEH-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 95.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.61
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-4-(methylaminomethyl)-6-(4-methylpiperazin-1-yl)-3H-pyrrolo[3,4-c]pyridin-1-one?

The IUPAC name of 2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-4-(methylaminomethyl)-6-(4-methylpiperazin-1-yl)-3H-pyrrolo[3,4-c]pyridin-1-one (CID 167495260) is 2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-4-(methylaminomethyl)-6-(4-methylpiperazin-1-yl)-3H-pyrrolo[3,4-c]pyridin-1-one.

What is the SMILES notation for 2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-4-(methylaminomethyl)-6-(4-methylpiperazin-1-yl)-3H-pyrrolo[3,4-c]pyridin-1-one?

The canonical SMILES for 2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-4-(methylaminomethyl)-6-(4-methylpiperazin-1-yl)-3H-pyrrolo[3,4-c]pyridin-1-one is CNCc1nc(N2CCN(C)CC2)cc2c1CN(c1cccc(-c3nnc4n3C(C)(C)CC4)n1)C2=O.

What is the InChIKey of 2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-4-(methylaminomethyl)-6-(4-methylpiperazin-1-yl)-3H-pyrrolo[3,4-c]pyridin-1-one?

The InChIKey is TZMKQKXDESUXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9O/c1-26(2)9-8-22-30-31-24(35(22)26)19-6-5-7-21(28-19)34-16-18-17(25(34)36)14-23(29-20(18)15-27-3)33-12-10-32(4)11-13-33/h5-7,14,27H,8-13,15-16H2,1-4H3.

What are the key properties of 2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-4-(methylaminomethyl)-6-(4-methylpiperazin-1-yl)-3H-pyrrolo[3,4-c]pyridin-1-one?

2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-4-(methylaminomethyl)-6-(4-methylpiperazin-1-yl)-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 487.61 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-4-(methylaminomethyl)-6-(4-methylpiperazin-1-yl)-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 167495260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).