1-[(2R,5S)-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]-2,5-dimethylpiperazin-1-yl]-3-[methyl(trideuteriomethyl)amino]propan-1-one

C29H40N8O — CID 147384841

About 1-[(2R,5S)-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]-2,5-dimethylpiperazin-1-yl]-3-[methyl(trideuteriomethyl)amino]propan-1-one

1-[(2R,5S)-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]-2,5-dimethylpiperazin-1-yl]-3-[methyl(trideuteriomethyl)amino]propan-1-one (PubChem CID 147384841) has the molecular formula C29H40N8O and a molecular weight of 519.71 g/mol. Its IUPAC name is 1-[(2R,5S)-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]-2,5-dimethylpiperazin-1-yl]-3-[methyl(trideuteriomethyl)amino]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2R,5S)-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]-2,5-dimethylpiperazin-1-yl]-3-[methyl(trideuteriomethyl)amino]propan-1-one
• PubChem CID: 147384841
• Molecular Formula: C29H40N8O
• Molecular Weight: 519.71 g/mol
• Exact Mass: 519.35
• IUPAC Name: 1-[(2R,5S)-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]-2,5-dimethylpiperazin-1-yl]-3-[methyl(trideuteriomethyl)amino]propan-1-one
• SMILES: [2H]C([2H])([2H])N(C)CCC(=O)N1C[C@H](C)N(c2ccc3[nH]c(-c4cn5ncnc5c(C)c4C)c(C(C)C)c3n2)C[C@H]1C
• InChI: InChI=1S/C29H40N8O/c1-17(2)26-27(22-15-37-29(30-16-31-37)21(6)20(22)5)32-23-9-10-24(33-28(23)26)35-13-19(4)36(14-18(35)3)25(38)11-12-34(7)8/h9-10,15-19,32H,11-14H2,1-8H3/t18-,19+/m0/s1/i7D3
• InChIKey: DLRUETJCLMGPDD-SCLGIREMSA-N
• XLogP: 4.39
• TPSA: 85.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.71
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,5S)-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]-2,5-dimethylpiperazin-1-yl]-3-[methyl(trideuteriomethyl)amino]propan-1-one?

The IUPAC name of 1-[(2R,5S)-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]-2,5-dimethylpiperazin-1-yl]-3-[methyl(trideuteriomethyl)amino]propan-1-one (CID 147384841) is 1-[(2R,5S)-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]-2,5-dimethylpiperazin-1-yl]-3-[methyl(trideuteriomethyl)amino]propan-1-one.

What is the SMILES notation for 1-[(2R,5S)-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]-2,5-dimethylpiperazin-1-yl]-3-[methyl(trideuteriomethyl)amino]propan-1-one?

The canonical SMILES for 1-[(2R,5S)-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]-2,5-dimethylpiperazin-1-yl]-3-[methyl(trideuteriomethyl)amino]propan-1-one is [2H]C([2H])([2H])N(C)CCC(=O)N1C[C@H](C)N(c2ccc3[nH]c(-c4cn5ncnc5c(C)c4C)c(C(C)C)c3n2)C[C@H]1C.

What is the InChIKey of 1-[(2R,5S)-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]-2,5-dimethylpiperazin-1-yl]-3-[methyl(trideuteriomethyl)amino]propan-1-one?

The InChIKey is DLRUETJCLMGPDD-SCLGIREMSA-N. The full InChI is InChI=1S/C29H40N8O/c1-17(2)26-27(22-15-37-29(30-16-31-37)21(6)20(22)5)32-23-9-10-24(33-28(23)26)35-13-19(4)36(14-18(35)3)25(38)11-12-34(7)8/h9-10,15-19,32H,11-14H2,1-8H3/t18-,19+/m0/s1/i7D3.

What are the key properties of 1-[(2R,5S)-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]-2,5-dimethylpiperazin-1-yl]-3-[methyl(trideuteriomethyl)amino]propan-1-one?

1-[(2R,5S)-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]-2,5-dimethylpiperazin-1-yl]-3-[methyl(trideuteriomethyl)amino]propan-1-one has a molecular weight of 519.71 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-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]-2,5-dimethylpiperazin-1-yl]-3-[methyl(trideuteriomethyl)amino]propan-1-one is sourced from PubChem (CID 147384841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).