N'-[amino(methyl)amino]-2-methoxy-3-[[2-methyl-6-[(1-methylpyrazol-3-yl)amino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzenecarboximidamide

C20H25N11O2 — CID 166647458

About N'-[amino(methyl)amino]-2-methoxy-3-[[2-methyl-6-[(1-methylpyrazol-3-yl)amino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzenecarboximidamide

N'-[amino(methyl)amino]-2-methoxy-3-[[2-methyl-6-[(1-methylpyrazol-3-yl)amino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzenecarboximidamide (PubChem CID 166647458) has the molecular formula C20H25N11O2 and a molecular weight of 451.50 g/mol. Its IUPAC name is N'-[amino(methyl)amino]-2-methoxy-3-[[2-methyl-6-[(1-methylpyrazol-3-yl)amino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzenecarboximidamide.

Molecular Properties

• Compound Name: N'-[amino(methyl)amino]-2-methoxy-3-[[2-methyl-6-[(1-methylpyrazol-3-yl)amino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzenecarboximidamide
• PubChem CID: 166647458
• Molecular Formula: C20H25N11O2
• Molecular Weight: 451.50 g/mol
• Exact Mass: 451.22
• IUPAC Name: N'-[amino(methyl)amino]-2-methoxy-3-[[2-methyl-6-[(1-methylpyrazol-3-yl)amino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzenecarboximidamide
• SMILES: COc1c(Nc2cc(Nc3ccn(C)n3)nc3[nH]n(C)c(=O)c23)cccc1/C(N)=N/N(C)N
• InChI: InChI=1S/C20H25N11O2/c1-29-9-8-14(26-29)24-15-10-13(16-19(25-15)28-30(2)20(16)32)23-12-7-5-6-11(17(12)33-4)18(21)27-31(3)22/h5-10H,22H2,1-4H3,(H2,21,27)(H3,23,24,25,26,28)
• InChIKey: RDAGGANJANLRTH-UHFFFAOYSA-N
• XLogP: 0.92
• TPSA: 169.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.50
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[amino(methyl)amino]-2-methoxy-3-[[2-methyl-6-[(1-methylpyrazol-3-yl)amino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzenecarboximidamide?

The IUPAC name of N'-[amino(methyl)amino]-2-methoxy-3-[[2-methyl-6-[(1-methylpyrazol-3-yl)amino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzenecarboximidamide (CID 166647458) is N'-[amino(methyl)amino]-2-methoxy-3-[[2-methyl-6-[(1-methylpyrazol-3-yl)amino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzenecarboximidamide.

What is the SMILES notation for N'-[amino(methyl)amino]-2-methoxy-3-[[2-methyl-6-[(1-methylpyrazol-3-yl)amino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzenecarboximidamide?

The canonical SMILES for N'-[amino(methyl)amino]-2-methoxy-3-[[2-methyl-6-[(1-methylpyrazol-3-yl)amino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzenecarboximidamide is COc1c(Nc2cc(Nc3ccn(C)n3)nc3[nH]n(C)c(=O)c23)cccc1/C(N)=N/N(C)N.

What is the InChIKey of N'-[amino(methyl)amino]-2-methoxy-3-[[2-methyl-6-[(1-methylpyrazol-3-yl)amino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzenecarboximidamide?

The InChIKey is RDAGGANJANLRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N11O2/c1-29-9-8-14(26-29)24-15-10-13(16-19(25-15)28-30(2)20(16)32)23-12-7-5-6-11(17(12)33-4)18(21)27-31(3)22/h5-10H,22H2,1-4H3,(H2,21,27)(H3,23,24,25,26,28).

What are the key properties of N'-[amino(methyl)amino]-2-methoxy-3-[[2-methyl-6-[(1-methylpyrazol-3-yl)amino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzenecarboximidamide?

N'-[amino(methyl)amino]-2-methoxy-3-[[2-methyl-6-[(1-methylpyrazol-3-yl)amino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzenecarboximidamide has a molecular weight of 451.50 g/mol, XLogP of 0.92, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[amino(methyl)amino]-2-methoxy-3-[[2-methyl-6-[(1-methylpyrazol-3-yl)amino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzenecarboximidamide is sourced from PubChem (CID 166647458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).