6-[[4-[3-(2,3-dimethyl-1H-tetrazol-5-yl)-2-methoxyanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile

C23H23N11O2 — CID 166647439

About 6-[[4-[3-(2,3-dimethyl-1H-tetrazol-5-yl)-2-methoxyanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile

6-[[4-[3-(2,3-dimethyl-1H-tetrazol-5-yl)-2-methoxyanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile (PubChem CID 166647439) has the molecular formula C23H23N11O2 and a molecular weight of 485.51 g/mol. Its IUPAC name is 6-[[4-[3-(2,3-dimethyl-1H-tetrazol-5-yl)-2-methoxyanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[[4-[3-(2,3-dimethyl-1H-tetrazol-5-yl)-2-methoxyanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile
• PubChem CID: 166647439
• Molecular Formula: C23H23N11O2
• Molecular Weight: 485.51 g/mol
• Exact Mass: 485.20
• IUPAC Name: 6-[[4-[3-(2,3-dimethyl-1H-tetrazol-5-yl)-2-methoxyanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile
• SMILES: COc1c(Nc2cc(Nc3cccc(C#N)n3)nc3[nH]n(C)c(=O)c23)cccc1C1=NN(C)N(C)N1
• InChI: InChI=1S/C23H23N11O2/c1-32-23(35)19-16(11-18(28-22(19)29-32)27-17-10-5-7-13(12-24)25-17)26-15-9-6-8-14(20(15)36-4)21-30-33(2)34(3)31-21/h5-11H,1-4H3,(H,30,31)(H3,25,26,27,28,29)
• InChIKey: QFTVAVCICAPMOD-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 151.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.51
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[3-(2,3-dimethyl-1H-tetrazol-5-yl)-2-methoxyanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile?

The IUPAC name of 6-[[4-[3-(2,3-dimethyl-1H-tetrazol-5-yl)-2-methoxyanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile (CID 166647439) is 6-[[4-[3-(2,3-dimethyl-1H-tetrazol-5-yl)-2-methoxyanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile.

What is the SMILES notation for 6-[[4-[3-(2,3-dimethyl-1H-tetrazol-5-yl)-2-methoxyanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile?

The canonical SMILES for 6-[[4-[3-(2,3-dimethyl-1H-tetrazol-5-yl)-2-methoxyanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile is COc1c(Nc2cc(Nc3cccc(C#N)n3)nc3[nH]n(C)c(=O)c23)cccc1C1=NN(C)N(C)N1.

What is the InChIKey of 6-[[4-[3-(2,3-dimethyl-1H-tetrazol-5-yl)-2-methoxyanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile?

The InChIKey is QFTVAVCICAPMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N11O2/c1-32-23(35)19-16(11-18(28-22(19)29-32)27-17-10-5-7-13(12-24)25-17)26-15-9-6-8-14(20(15)36-4)21-30-33(2)34(3)31-21/h5-11H,1-4H3,(H,30,31)(H3,25,26,27,28,29).

What are the key properties of 6-[[4-[3-(2,3-dimethyl-1H-tetrazol-5-yl)-2-methoxyanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile?

6-[[4-[3-(2,3-dimethyl-1H-tetrazol-5-yl)-2-methoxyanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile has a molecular weight of 485.51 g/mol, XLogP of 1.98, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[3-(2,3-dimethyl-1H-tetrazol-5-yl)-2-methoxyanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 166647439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).