3-(2-hydroxypyrrolidin-1-yl)-6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile

C26H26N12O2 — CID 134455288

About 3-(2-hydroxypyrrolidin-1-yl)-6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile

3-(2-hydroxypyrrolidin-1-yl)-6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile (PubChem CID 134455288) has the molecular formula C26H26N12O2 and a molecular weight of 538.58 g/mol. Its IUPAC name is 3-(2-hydroxypyrrolidin-1-yl)-6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 3-(2-hydroxypyrrolidin-1-yl)-6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
• PubChem CID: 134455288
• Molecular Formula: C26H26N12O2
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.23
• IUPAC Name: 3-(2-hydroxypyrrolidin-1-yl)-6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
• SMILES: COc1c(Nc2cc(Nc3ccc(N4CCCC4O)c(C#N)n3)nc3nc(C)[nH]c23)cccc1-c1nnn(C)n1
• InChI: InChI=1S/C26H26N12O2/c1-14-28-23-17(30-16-7-4-6-15(24(16)40-3)25-34-36-37(2)35-25)12-21(33-26(23)29-14)32-20-10-9-19(18(13-27)31-20)38-11-5-8-22(38)39/h4,6-7,9-10,12,22,39H,5,8,11H2,1-3H3,(H3,28,29,30,31,32,33)
• InChIKey: SUHGSELCIVNJBT-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 178.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypyrrolidin-1-yl)-6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?

The IUPAC name of 3-(2-hydroxypyrrolidin-1-yl)-6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile (CID 134455288) is 3-(2-hydroxypyrrolidin-1-yl)-6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile.

What is the SMILES notation for 3-(2-hydroxypyrrolidin-1-yl)-6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?

The canonical SMILES for 3-(2-hydroxypyrrolidin-1-yl)-6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile is COc1c(Nc2cc(Nc3ccc(N4CCCC4O)c(C#N)n3)nc3nc(C)[nH]c23)cccc1-c1nnn(C)n1.

What is the InChIKey of 3-(2-hydroxypyrrolidin-1-yl)-6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?

The InChIKey is SUHGSELCIVNJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N12O2/c1-14-28-23-17(30-16-7-4-6-15(24(16)40-3)25-34-36-37(2)35-25)12-21(33-26(23)29-14)32-20-10-9-19(18(13-27)31-20)38-11-5-8-22(38)39/h4,6-7,9-10,12,22,39H,5,8,11H2,1-3H3,(H3,28,29,30,31,32,33).

What are the key properties of 3-(2-hydroxypyrrolidin-1-yl)-6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?

3-(2-hydroxypyrrolidin-1-yl)-6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile has a molecular weight of 538.58 g/mol, XLogP of 3.14, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-hydroxypyrrolidin-1-yl)-6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 134455288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).