1-[(2R)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2-methylpiperazin-1-yl]-2-[methyl(propan-2-yl)amino]ethanone

C29H40N8O — CID 138686558

About 1-[(2R)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2-methylpiperazin-1-yl]-2-[methyl(propan-2-yl)amino]ethanone

1-[(2R)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2-methylpiperazin-1-yl]-2-[methyl(propan-2-yl)amino]ethanone (PubChem CID 138686558) has the molecular formula C29H40N8O and a molecular weight of 516.69 g/mol. Its IUPAC name is 1-[(2R)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2-methylpiperazin-1-yl]-2-[methyl(propan-2-yl)amino]ethanone.

Molecular Properties

• Compound Name: 1-[(2R)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2-methylpiperazin-1-yl]-2-[methyl(propan-2-yl)amino]ethanone
• PubChem CID: 138686558
• Molecular Formula: C29H40N8O
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.33
• IUPAC Name: 1-[(2R)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2-methylpiperazin-1-yl]-2-[methyl(propan-2-yl)amino]ethanone
• SMILES: Cc1c(-c2[nH]c3ccc(N4CCN(C(=O)CN(C)C(C)C)[C@H](C)C4)nc3c2C(C)C)cn2ncnc2c1C
• InChI: InChI=1S/C29H40N8O/c1-17(2)26-27(22-14-37-29(30-16-31-37)21(7)20(22)6)32-23-9-10-24(33-28(23)26)35-11-12-36(19(5)13-35)25(38)15-34(8)18(3)4/h9-10,14,16-19,32H,11-13,15H2,1-8H3/t19-/m1/s1
• InChIKey: QNYUFOORJPDMGQ-LJQANCHMSA-N
• XLogP: 4.39
• TPSA: 85.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2-methylpiperazin-1-yl]-2-[methyl(propan-2-yl)amino]ethanone?

The IUPAC name of 1-[(2R)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2-methylpiperazin-1-yl]-2-[methyl(propan-2-yl)amino]ethanone (CID 138686558) is 1-[(2R)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2-methylpiperazin-1-yl]-2-[methyl(propan-2-yl)amino]ethanone.

What is the SMILES notation for 1-[(2R)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2-methylpiperazin-1-yl]-2-[methyl(propan-2-yl)amino]ethanone?

The canonical SMILES for 1-[(2R)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2-methylpiperazin-1-yl]-2-[methyl(propan-2-yl)amino]ethanone is Cc1c(-c2[nH]c3ccc(N4CCN(C(=O)CN(C)C(C)C)[C@H](C)C4)nc3c2C(C)C)cn2ncnc2c1C.

What is the InChIKey of 1-[(2R)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2-methylpiperazin-1-yl]-2-[methyl(propan-2-yl)amino]ethanone?

The InChIKey is QNYUFOORJPDMGQ-LJQANCHMSA-N. The full InChI is InChI=1S/C29H40N8O/c1-17(2)26-27(22-14-37-29(30-16-31-37)21(7)20(22)6)32-23-9-10-24(33-28(23)26)35-11-12-36(19(5)13-35)25(38)15-34(8)18(3)4/h9-10,14,16-19,32H,11-13,15H2,1-8H3/t19-/m1/s1.

What are the key properties of 1-[(2R)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2-methylpiperazin-1-yl]-2-[methyl(propan-2-yl)amino]ethanone?

1-[(2R)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2-methylpiperazin-1-yl]-2-[methyl(propan-2-yl)amino]ethanone has a molecular weight of 516.69 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2-methylpiperazin-1-yl]-2-[methyl(propan-2-yl)amino]ethanone is sourced from PubChem (CID 138686558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).