3-[5-[[1-(2,2-dimethylpropylamino)-2-methyl-1-oxopropan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C20H26N8O2 — CID 171353854

About 3-[5-[[1-(2,2-dimethylpropylamino)-2-methyl-1-oxopropan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

3-[5-[[1-(2,2-dimethylpropylamino)-2-methyl-1-oxopropan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 171353854) has the molecular formula C20H26N8O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 3-[5-[[1-(2,2-dimethylpropylamino)-2-methyl-1-oxopropan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 3-[5-[[1-(2,2-dimethylpropylamino)-2-methyl-1-oxopropan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
• PubChem CID: 171353854
• Molecular Formula: C20H26N8O2
• Molecular Weight: 410.48 g/mol
• Exact Mass: 410.22
• IUPAC Name: 3-[5-[[1-(2,2-dimethylpropylamino)-2-methyl-1-oxopropan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
• SMILES: CC(C)(C)CNC(=O)C(C)(C)Nc1cnnc(-c2c[nH]c3ncc(C(N)=O)cc23)n1
• InChI: InChI=1S/C20H26N8O2/c1-19(2,3)10-24-18(30)20(4,5)27-14-9-25-28-17(26-14)13-8-23-16-12(13)6-11(7-22-16)15(21)29/h6-9H,10H2,1-5H3,(H2,21,29)(H,22,23)(H,24,30)(H,26,27,28)
• InChIKey: JJNUPUXMDNEBER-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 151.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.48
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[1-(2,2-dimethylpropylamino)-2-methyl-1-oxopropan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The IUPAC name of 3-[5-[[1-(2,2-dimethylpropylamino)-2-methyl-1-oxopropan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 171353854) is 3-[5-[[1-(2,2-dimethylpropylamino)-2-methyl-1-oxopropan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

What is the SMILES notation for 3-[5-[[1-(2,2-dimethylpropylamino)-2-methyl-1-oxopropan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The canonical SMILES for 3-[5-[[1-(2,2-dimethylpropylamino)-2-methyl-1-oxopropan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is CC(C)(C)CNC(=O)C(C)(C)Nc1cnnc(-c2c[nH]c3ncc(C(N)=O)cc23)n1.

What is the InChIKey of 3-[5-[[1-(2,2-dimethylpropylamino)-2-methyl-1-oxopropan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The InChIKey is JJNUPUXMDNEBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8O2/c1-19(2,3)10-24-18(30)20(4,5)27-14-9-25-28-17(26-14)13-8-23-16-12(13)6-11(7-22-16)15(21)29/h6-9H,10H2,1-5H3,(H2,21,29)(H,22,23)(H,24,30)(H,26,27,28).

What are the key properties of 3-[5-[[1-(2,2-dimethylpropylamino)-2-methyl-1-oxopropan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

3-[5-[[1-(2,2-dimethylpropylamino)-2-methyl-1-oxopropan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 410.48 g/mol, XLogP of 1.87, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[1-(2,2-dimethylpropylamino)-2-methyl-1-oxopropan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 171353854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).