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

C21H28N8O2 — CID 171352645

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

3-[5-[[1-(2,2-dimethylpropylamino)-3-methyl-1-oxobutan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 171352645) has the molecular formula C21H28N8O2 and a molecular weight of 424.51 g/mol. Its IUPAC name is 3-[5-[[1-(2,2-dimethylpropylamino)-3-methyl-1-oxobutan-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)-3-methyl-1-oxobutan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
• PubChem CID: 171352645
• Molecular Formula: C21H28N8O2
• Molecular Weight: 424.51 g/mol
• Exact Mass: 424.23
• IUPAC Name: 3-[5-[[1-(2,2-dimethylpropylamino)-3-methyl-1-oxobutan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
• SMILES: CC(C)C(Nc1cnnc(-c2c[nH]c3ncc(C(N)=O)cc23)n1)C(=O)NCC(C)(C)C
• InChI: InChI=1S/C21H28N8O2/c1-11(2)16(20(31)25-10-21(3,4)5)27-15-9-26-29-19(28-15)14-8-24-18-13(14)6-12(7-23-18)17(22)30/h6-9,11,16H,10H2,1-5H3,(H2,22,30)(H,23,24)(H,25,31)(H,27,28,29)
• InChIKey: WDTVFLYLCQTOPX-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 151.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.51
LogP ≤ 5	2.11
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)-3-methyl-1-oxobutan-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)-3-methyl-1-oxobutan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 171352645) is 3-[5-[[1-(2,2-dimethylpropylamino)-3-methyl-1-oxobutan-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)-3-methyl-1-oxobutan-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)-3-methyl-1-oxobutan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is CC(C)C(Nc1cnnc(-c2c[nH]c3ncc(C(N)=O)cc23)n1)C(=O)NCC(C)(C)C.

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

The InChIKey is WDTVFLYLCQTOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O2/c1-11(2)16(20(31)25-10-21(3,4)5)27-15-9-26-29-19(28-15)14-8-24-18-13(14)6-12(7-23-18)17(22)30/h6-9,11,16H,10H2,1-5H3,(H2,22,30)(H,23,24)(H,25,31)(H,27,28,29).

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

3-[5-[[1-(2,2-dimethylpropylamino)-3-methyl-1-oxobutan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 424.51 g/mol, XLogP of 2.11, 7 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)-3-methyl-1-oxobutan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 171352645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).