6-[[4-[2-methoxy-3-(2-methyl-1,5-dihydro-1,2,4-triazol-5-yl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrimidine-4-carbonitrile

C22H21N11O2 — CID 166992409

About 6-[[4-[2-methoxy-3-(2-methyl-1,5-dihydro-1,2,4-triazol-5-yl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrimidine-4-carbonitrile

6-[[4-[2-methoxy-3-(2-methyl-1,5-dihydro-1,2,4-triazol-5-yl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrimidine-4-carbonitrile (PubChem CID 166992409) has the molecular formula C22H21N11O2 and a molecular weight of 471.49 g/mol. Its IUPAC name is 6-[[4-[2-methoxy-3-(2-methyl-1,5-dihydro-1,2,4-triazol-5-yl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrimidine-4-carbonitrile.

Molecular Properties

• Compound Name: 6-[[4-[2-methoxy-3-(2-methyl-1,5-dihydro-1,2,4-triazol-5-yl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrimidine-4-carbonitrile
• PubChem CID: 166992409
• Molecular Formula: C22H21N11O2
• Molecular Weight: 471.49 g/mol
• Exact Mass: 471.19
• IUPAC Name: 6-[[4-[2-methoxy-3-(2-methyl-1,5-dihydro-1,2,4-triazol-5-yl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrimidine-4-carbonitrile
• SMILES: COc1c(Nc2cc(Nc3cc(C#N)ncn3)nc3[nH]n(C)c(=O)c23)cccc1C1N=CN(C)N1
• InChI: InChI=1S/C22H21N11O2/c1-32-11-26-20(30-32)13-5-4-6-14(19(13)35-3)27-15-8-17(28-16-7-12(9-23)24-10-25-16)29-21-18(15)22(34)33(2)31-21/h4-8,10-11,20,30H,1-3H3,(H3,24,25,27,28,29,31)
• InChIKey: IRUIHXDGGCLVMY-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 161.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.49
LogP ≤ 5	1.90
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-[2-methoxy-3-(2-methyl-1,5-dihydro-1,2,4-triazol-5-yl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrimidine-4-carbonitrile?

The IUPAC name of 6-[[4-[2-methoxy-3-(2-methyl-1,5-dihydro-1,2,4-triazol-5-yl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrimidine-4-carbonitrile (CID 166992409) is 6-[[4-[2-methoxy-3-(2-methyl-1,5-dihydro-1,2,4-triazol-5-yl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrimidine-4-carbonitrile.

What is the SMILES notation for 6-[[4-[2-methoxy-3-(2-methyl-1,5-dihydro-1,2,4-triazol-5-yl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrimidine-4-carbonitrile?

The canonical SMILES for 6-[[4-[2-methoxy-3-(2-methyl-1,5-dihydro-1,2,4-triazol-5-yl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrimidine-4-carbonitrile is COc1c(Nc2cc(Nc3cc(C#N)ncn3)nc3[nH]n(C)c(=O)c23)cccc1C1N=CN(C)N1.

What is the InChIKey of 6-[[4-[2-methoxy-3-(2-methyl-1,5-dihydro-1,2,4-triazol-5-yl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrimidine-4-carbonitrile?

The InChIKey is IRUIHXDGGCLVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N11O2/c1-32-11-26-20(30-32)13-5-4-6-14(19(13)35-3)27-15-8-17(28-16-7-12(9-23)24-10-25-16)29-21-18(15)22(34)33(2)31-21/h4-8,10-11,20,30H,1-3H3,(H3,24,25,27,28,29,31).

What are the key properties of 6-[[4-[2-methoxy-3-(2-methyl-1,5-dihydro-1,2,4-triazol-5-yl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrimidine-4-carbonitrile?

6-[[4-[2-methoxy-3-(2-methyl-1,5-dihydro-1,2,4-triazol-5-yl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrimidine-4-carbonitrile has a molecular weight of 471.49 g/mol, XLogP of 1.90, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[2-methoxy-3-(2-methyl-1,5-dihydro-1,2,4-triazol-5-yl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrimidine-4-carbonitrile is sourced from PubChem (CID 166992409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).