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]-2-[di(propan-2-yl)amino]ethanone

C32H46N8O — CID 138686992

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]-2-[di(propan-2-yl)amino]ethanone

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]-2-[di(propan-2-yl)amino]ethanone (PubChem CID 138686992) has the molecular formula C32H46N8O and a molecular weight of 558.78 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]-2-[di(propan-2-yl)amino]ethanone.

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]-2-[di(propan-2-yl)amino]ethanone
• PubChem CID: 138686992
• Molecular Formula: C32H46N8O
• Molecular Weight: 558.78 g/mol
• Exact Mass: 558.38
• 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]-2-[di(propan-2-yl)amino]ethanone
• SMILES: Cc1c(-c2[nH]c3ccc(N4C[C@@H](C)N(C(=O)CN(C(C)C)C(C)C)C[C@@H]4C)nc3c2C(C)C)cn2ncnc2c1C
• InChI: InChI=1S/C32H46N8O/c1-18(2)29-30(25-15-40-32(33-17-34-40)24(10)23(25)9)35-26-11-12-27(36-31(26)29)38-13-22(8)39(14-21(38)7)28(41)16-37(19(3)4)20(5)6/h11-12,15,17-22,35H,13-14,16H2,1-10H3/t21-,22+/m0/s1
• InChIKey: PMALLSQPHRUVME-FCHUYYIVSA-N
• XLogP: 5.56
• TPSA: 85.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.78
LogP ≤ 5	5.56
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]-2-[di(propan-2-yl)amino]ethanone?

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]-2-[di(propan-2-yl)amino]ethanone (CID 138686992) 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]-2-[di(propan-2-yl)amino]ethanone.

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]-2-[di(propan-2-yl)amino]ethanone?

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]-2-[di(propan-2-yl)amino]ethanone is Cc1c(-c2[nH]c3ccc(N4C[C@@H](C)N(C(=O)CN(C(C)C)C(C)C)C[C@@H]4C)nc3c2C(C)C)cn2ncnc2c1C.

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]-2-[di(propan-2-yl)amino]ethanone?

The InChIKey is PMALLSQPHRUVME-FCHUYYIVSA-N. The full InChI is InChI=1S/C32H46N8O/c1-18(2)29-30(25-15-40-32(33-17-34-40)24(10)23(25)9)35-26-11-12-27(36-31(26)29)38-13-22(8)39(14-21(38)7)28(41)16-37(19(3)4)20(5)6/h11-12,15,17-22,35H,13-14,16H2,1-10H3/t21-,22+/m0/s1.

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]-2-[di(propan-2-yl)amino]ethanone?

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]-2-[di(propan-2-yl)amino]ethanone has a molecular weight of 558.78 g/mol, XLogP of 5.56, 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]-2-[di(propan-2-yl)amino]ethanone is sourced from PubChem (CID 138686992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).