6-[[4-(hydroxymethyl)-2-pyridinyl]amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one

C22H22N10O3 — CID 134438529

About 6-[[4-(hydroxymethyl)-2-pyridinyl]amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one

6-[[4-(hydroxymethyl)-2-pyridinyl]amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 134438529) has the molecular formula C22H22N10O3 and a molecular weight of 474.49 g/mol. Its IUPAC name is 6-[[4-(hydroxymethyl)-2-pyridinyl]amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

• Compound Name: 6-[[4-(hydroxymethyl)-2-pyridinyl]amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
• PubChem CID: 134438529
• Molecular Formula: C22H22N10O3
• Molecular Weight: 474.49 g/mol
• Exact Mass: 474.19
• IUPAC Name: 6-[[4-(hydroxymethyl)-2-pyridinyl]amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
• SMILES: COc1c(Nc2cc(Nc3cc(CO)ccn3)nc3[nH]n(C)c(=O)c23)cccc1-c1nnn(C)n1
• InChI: InChI=1S/C22H22N10O3/c1-31-22(34)18-15(10-17(26-21(18)28-31)25-16-9-12(11-33)7-8-23-16)24-14-6-4-5-13(19(14)35-3)20-27-30-32(2)29-20/h4-10,33H,11H2,1-3H3,(H3,23,24,25,26,28)
• InChIKey: DPSSZHSXYUDOMZ-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 160.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.49
LogP ≤ 5	1.84
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-(hydroxymethyl)-2-pyridinyl]amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?

The IUPAC name of 6-[[4-(hydroxymethyl)-2-pyridinyl]amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one (CID 134438529) is 6-[[4-(hydroxymethyl)-2-pyridinyl]amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one.

What is the SMILES notation for 6-[[4-(hydroxymethyl)-2-pyridinyl]amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?

The canonical SMILES for 6-[[4-(hydroxymethyl)-2-pyridinyl]amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one is COc1c(Nc2cc(Nc3cc(CO)ccn3)nc3[nH]n(C)c(=O)c23)cccc1-c1nnn(C)n1.

What is the InChIKey of 6-[[4-(hydroxymethyl)-2-pyridinyl]amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?

The InChIKey is DPSSZHSXYUDOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N10O3/c1-31-22(34)18-15(10-17(26-21(18)28-31)25-16-9-12(11-33)7-8-23-16)24-14-6-4-5-13(19(14)35-3)20-27-30-32(2)29-20/h4-10,33H,11H2,1-3H3,(H3,23,24,25,26,28).

What are the key properties of 6-[[4-(hydroxymethyl)-2-pyridinyl]amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?

6-[[4-(hydroxymethyl)-2-pyridinyl]amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 474.49 g/mol, XLogP of 1.84, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-(hydroxymethyl)-2-pyridinyl]amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 134438529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).