2-[tert-butyl(2-hydroxyethyl)amino]-1-[(3R)-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]-3-methylpiperazin-1-yl]ethanone

C31H44N8O2 — CID 138686295

About 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(3R)-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]-3-methylpiperazin-1-yl]ethanone

2-[tert-butyl(2-hydroxyethyl)amino]-1-[(3R)-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]-3-methylpiperazin-1-yl]ethanone (PubChem CID 138686295) has the molecular formula C31H44N8O2 and a molecular weight of 560.75 g/mol. Its IUPAC name is 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(3R)-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]-3-methylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(3R)-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]-3-methylpiperazin-1-yl]ethanone
• PubChem CID: 138686295
• Molecular Formula: C31H44N8O2
• Molecular Weight: 560.75 g/mol
• Exact Mass: 560.36
• IUPAC Name: 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(3R)-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]-3-methylpiperazin-1-yl]ethanone
• SMILES: Cc1c(-c2[nH]c3ccc(N4CCN(C(=O)CN(CCO)C(C)(C)C)C[C@H]4C)nc3c2C(C)C)cn2ncnc2c1C
• InChI: InChI=1S/C31H44N8O2/c1-19(2)27-28(23-16-39-30(32-18-33-39)22(5)21(23)4)34-24-9-10-25(35-29(24)27)38-12-11-36(15-20(38)3)26(41)17-37(13-14-40)31(6,7)8/h9-10,16,18-20,34,40H,11-15,17H2,1-8H3/t20-/m1/s1
• InChIKey: KDZWRNVZLUDKDO-HXUWFJFHSA-N
• XLogP: 4.14
• TPSA: 105.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.75
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(3R)-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]-3-methylpiperazin-1-yl]ethanone?

The IUPAC name of 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(3R)-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]-3-methylpiperazin-1-yl]ethanone (CID 138686295) is 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(3R)-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]-3-methylpiperazin-1-yl]ethanone.

What is the SMILES notation for 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(3R)-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]-3-methylpiperazin-1-yl]ethanone?

The canonical SMILES for 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(3R)-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]-3-methylpiperazin-1-yl]ethanone is Cc1c(-c2[nH]c3ccc(N4CCN(C(=O)CN(CCO)C(C)(C)C)C[C@H]4C)nc3c2C(C)C)cn2ncnc2c1C.

What is the InChIKey of 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(3R)-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]-3-methylpiperazin-1-yl]ethanone?

The InChIKey is KDZWRNVZLUDKDO-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H44N8O2/c1-19(2)27-28(23-16-39-30(32-18-33-39)22(5)21(23)4)34-24-9-10-25(35-29(24)27)38-12-11-36(15-20(38)3)26(41)17-37(13-14-40)31(6,7)8/h9-10,16,18-20,34,40H,11-15,17H2,1-8H3/t20-/m1/s1.

What are the key properties of 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(3R)-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]-3-methylpiperazin-1-yl]ethanone?

2-[tert-butyl(2-hydroxyethyl)amino]-1-[(3R)-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]-3-methylpiperazin-1-yl]ethanone has a molecular weight of 560.75 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(3R)-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]-3-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 138686295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).