1-ethylpyrrolidine;5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

C22H31N9 — CID 171551436

About 1-ethylpyrrolidine;5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

1-ethylpyrrolidine;5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 171551436) has the molecular formula C22H31N9 and a molecular weight of 421.55 g/mol. Its IUPAC name is 1-ethylpyrrolidine;5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

• Compound Name: 1-ethylpyrrolidine;5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
• PubChem CID: 171551436
• Molecular Formula: C22H31N9
• Molecular Weight: 421.55 g/mol
• Exact Mass: 421.27
• IUPAC Name: 1-ethylpyrrolidine;5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
• SMILES: CCN1CCCC1.Cc1nc2ccc(-c3ccn4nc(N)nc(N)c34)nc2n1C(C)C
• InChI: InChI=1S/C16H18N8.C6H13N/c1-8(2)24-9(3)19-12-5-4-11(20-15(12)24)10-6-7-23-13(10)14(17)21-16(18)22-23;1-2-7-5-3-4-6-7/h4-8H,1-3H3,(H4,17,18,21,22);2-6H2,1H3
• InChIKey: BSOPWAQCNAUGNH-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 116.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.55
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-ethylpyrrolidine;5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The IUPAC name of 1-ethylpyrrolidine;5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 171551436) is 1-ethylpyrrolidine;5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

What is the SMILES notation for 1-ethylpyrrolidine;5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The canonical SMILES for 1-ethylpyrrolidine;5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is CCN1CCCC1.Cc1nc2ccc(-c3ccn4nc(N)nc(N)c34)nc2n1C(C)C.

What is the InChIKey of 1-ethylpyrrolidine;5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The InChIKey is BSOPWAQCNAUGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N8.C6H13N/c1-8(2)24-9(3)19-12-5-4-11(20-15(12)24)10-6-7-23-13(10)14(17)21-16(18)22-23;1-2-7-5-3-4-6-7/h4-8H,1-3H3,(H4,17,18,21,22);2-6H2,1H3.

What are the key properties of 1-ethylpyrrolidine;5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

1-ethylpyrrolidine;5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 421.55 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethylpyrrolidine;5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 171551436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).