2-[tert-butyl(methyl)amino]-1-[(2R,6R)-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]-2,6-dimethylpiperazin-1-yl]ethanone

C31H44N8O — CID 138686556

About 2-[tert-butyl(methyl)amino]-1-[(2R,6R)-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]-2,6-dimethylpiperazin-1-yl]ethanone

2-[tert-butyl(methyl)amino]-1-[(2R,6R)-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]-2,6-dimethylpiperazin-1-yl]ethanone (PubChem CID 138686556) has the molecular formula C31H44N8O and a molecular weight of 544.75 g/mol. Its IUPAC name is 2-[tert-butyl(methyl)amino]-1-[(2R,6R)-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]-2,6-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[tert-butyl(methyl)amino]-1-[(2R,6R)-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]-2,6-dimethylpiperazin-1-yl]ethanone
• PubChem CID: 138686556
• Molecular Formula: C31H44N8O
• Molecular Weight: 544.75 g/mol
• Exact Mass: 544.36
• IUPAC Name: 2-[tert-butyl(methyl)amino]-1-[(2R,6R)-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]-2,6-dimethylpiperazin-1-yl]ethanone
• SMILES: Cc1c(-c2[nH]c3ccc(N4C[C@@H](C)N(C(=O)CN(C)C(C)(C)C)[C@H](C)C4)nc3c2C(C)C)cn2ncnc2c1C
• InChI: InChI=1S/C31H44N8O/c1-18(2)27-28(23-15-38-30(32-17-33-38)22(6)21(23)5)34-24-11-12-25(35-29(24)27)37-13-19(3)39(20(4)14-37)26(40)16-36(10)31(7,8)9/h11-12,15,17-20,34H,13-14,16H2,1-10H3/t19-,20-/m1/s1
• InChIKey: ZNLKXYYOGYSNSX-WOJBJXKFSA-N
• XLogP: 5.17
• TPSA: 85.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.75
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(methyl)amino]-1-[(2R,6R)-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]-2,6-dimethylpiperazin-1-yl]ethanone?

The IUPAC name of 2-[tert-butyl(methyl)amino]-1-[(2R,6R)-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]-2,6-dimethylpiperazin-1-yl]ethanone (CID 138686556) is 2-[tert-butyl(methyl)amino]-1-[(2R,6R)-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]-2,6-dimethylpiperazin-1-yl]ethanone.

What is the SMILES notation for 2-[tert-butyl(methyl)amino]-1-[(2R,6R)-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]-2,6-dimethylpiperazin-1-yl]ethanone?

The canonical SMILES for 2-[tert-butyl(methyl)amino]-1-[(2R,6R)-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]-2,6-dimethylpiperazin-1-yl]ethanone is Cc1c(-c2[nH]c3ccc(N4C[C@@H](C)N(C(=O)CN(C)C(C)(C)C)[C@H](C)C4)nc3c2C(C)C)cn2ncnc2c1C.

What is the InChIKey of 2-[tert-butyl(methyl)amino]-1-[(2R,6R)-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]-2,6-dimethylpiperazin-1-yl]ethanone?

The InChIKey is ZNLKXYYOGYSNSX-WOJBJXKFSA-N. The full InChI is InChI=1S/C31H44N8O/c1-18(2)27-28(23-15-38-30(32-17-33-38)22(6)21(23)5)34-24-11-12-25(35-29(24)27)37-13-19(3)39(20(4)14-37)26(40)16-36(10)31(7,8)9/h11-12,15,17-20,34H,13-14,16H2,1-10H3/t19-,20-/m1/s1.

What are the key properties of 2-[tert-butyl(methyl)amino]-1-[(2R,6R)-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]-2,6-dimethylpiperazin-1-yl]ethanone?

2-[tert-butyl(methyl)amino]-1-[(2R,6R)-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]-2,6-dimethylpiperazin-1-yl]ethanone has a molecular weight of 544.75 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[tert-butyl(methyl)amino]-1-[(2R,6R)-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]-2,6-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 138686556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).