[1-[3-(6-isocyano-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine

C21H25N9 — CID 167366376

About [1-[3-(6-isocyano-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine

[1-[3-(6-isocyano-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine (PubChem CID 167366376) has the molecular formula C21H25N9 and a molecular weight of 403.49 g/mol. Its IUPAC name is [1-[3-(6-isocyano-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine.

Molecular Properties

• Compound Name: [1-[3-(6-isocyano-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine
• PubChem CID: 167366376
• Molecular Formula: C21H25N9
• Molecular Weight: 403.49 g/mol
• Exact Mass: 403.22
• IUPAC Name: [1-[3-(6-isocyano-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine
• SMILES: [C-]#[N+]c1ccc2c(n1)CCCN2c1n[nH]c2nc(N3CCC(C)(CN)CC3)cnc12
• InChI: InChI=1S/C21H25N9/c1-21(13-22)7-10-29(11-8-21)17-12-24-18-19(26-17)27-28-20(18)30-9-3-4-14-15(30)5-6-16(23-2)25-14/h5-6,12H,3-4,7-11,13,22H2,1H3,(H,26,27,28)
• InChIKey: MXVKZVXAPGITNF-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 104.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.49
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-(6-isocyano-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine?

The IUPAC name of [1-[3-(6-isocyano-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine (CID 167366376) is [1-[3-(6-isocyano-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine.

What is the SMILES notation for [1-[3-(6-isocyano-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine?

The canonical SMILES for [1-[3-(6-isocyano-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine is [C-]#[N+]c1ccc2c(n1)CCCN2c1n[nH]c2nc(N3CCC(C)(CN)CC3)cnc12.

What is the InChIKey of [1-[3-(6-isocyano-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine?

The InChIKey is MXVKZVXAPGITNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9/c1-21(13-22)7-10-29(11-8-21)17-12-24-18-19(26-17)27-28-20(18)30-9-3-4-14-15(30)5-6-16(23-2)25-14/h5-6,12H,3-4,7-11,13,22H2,1H3,(H,26,27,28).

What are the key properties of [1-[3-(6-isocyano-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine?

[1-[3-(6-isocyano-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine has a molecular weight of 403.49 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(6-isocyano-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine is sourced from PubChem (CID 167366376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).