6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyrazine-2-carbonitrile

C27H28N12O2 — CID 134455647

About 6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyrazine-2-carbonitrile

6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyrazine-2-carbonitrile (PubChem CID 134455647) has the molecular formula C27H28N12O2 and a molecular weight of 552.60 g/mol. Its IUPAC name is 6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyrazine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyrazine-2-carbonitrile
• PubChem CID: 134455647
• Molecular Formula: C27H28N12O2
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.25
• IUPAC Name: 6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyrazine-2-carbonitrile
• SMILES: COc1c(Nc2cc(Nc3cnc(C)c(C#N)n3)nc3c2nc(C)n3C2CCCCO2)cccc1-c1nnn(C)n1
• InChI: InChI=1S/C27H28N12O2/c1-15-20(13-28)32-22(14-29-15)33-21-12-19(24-27(34-21)39(16(2)30-24)23-10-5-6-11-41-23)31-18-9-7-8-17(25(18)40-4)26-35-37-38(3)36-26/h7-9,12,14,23H,5-6,10-11H2,1-4H3,(H2,31,32,33,34)
• InChIKey: PUITYVNXYDKVCN-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 166.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.60
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyrazine-2-carbonitrile (CID 134455647) is 6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyrazine-2-carbonitrile.

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

The canonical SMILES for 6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyrazine-2-carbonitrile is COc1c(Nc2cc(Nc3cnc(C)c(C#N)n3)nc3c2nc(C)n3C2CCCCO2)cccc1-c1nnn(C)n1.

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

The InChIKey is PUITYVNXYDKVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N12O2/c1-15-20(13-28)32-22(14-29-15)33-21-12-19(24-27(34-21)39(16(2)30-24)23-10-5-6-11-41-23)31-18-9-7-8-17(25(18)40-4)26-35-37-38(3)36-26/h7-9,12,14,23H,5-6,10-11H2,1-4H3,(H2,31,32,33,34).

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

6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyrazine-2-carbonitrile has a molecular weight of 552.60 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyrazine-2-carbonitrile is sourced from PubChem (CID 134455647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).