3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-(4-piperidin-4-yloxy-3-pyridinyl)propanamide

C19H30N8O2 — CID 90212011

About 3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-(4-piperidin-4-yloxy-3-pyridinyl)propanamide

3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-(4-piperidin-4-yloxy-3-pyridinyl)propanamide (PubChem CID 90212011) has the molecular formula C19H30N8O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-(4-piperidin-4-yloxy-3-pyridinyl)propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-(4-piperidin-4-yloxy-3-pyridinyl)propanamide
• PubChem CID: 90212011
• Molecular Formula: C19H30N8O2
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.25
• IUPAC Name: 3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-(4-piperidin-4-yloxy-3-pyridinyl)propanamide
• SMILES: N#CCC1CNC(C(C(=O)Nc2cnccc2OC2CCNCC2)C(N)N)NC1
• InChI: InChI=1S/C19H30N8O2/c20-5-1-12-9-25-18(26-10-12)16(17(21)22)19(28)27-14-11-24-8-4-15(14)29-13-2-6-23-7-3-13/h4,8,11-13,16-18,23,25-26H,1-3,6-7,9-10,21-22H2,(H,27,28)
• InChIKey: PQIUHSJSQDAFRJ-UHFFFAOYSA-N
• XLogP: -0.94
• TPSA: 163.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.50
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-(4-piperidin-4-yloxy-3-pyridinyl)propanamide?

The IUPAC name of 3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-(4-piperidin-4-yloxy-3-pyridinyl)propanamide (CID 90212011) is 3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-(4-piperidin-4-yloxy-3-pyridinyl)propanamide.

What is the SMILES notation for 3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-(4-piperidin-4-yloxy-3-pyridinyl)propanamide?

The canonical SMILES for 3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-(4-piperidin-4-yloxy-3-pyridinyl)propanamide is N#CCC1CNC(C(C(=O)Nc2cnccc2OC2CCNCC2)C(N)N)NC1.

What is the InChIKey of 3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-(4-piperidin-4-yloxy-3-pyridinyl)propanamide?

The InChIKey is PQIUHSJSQDAFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N8O2/c20-5-1-12-9-25-18(26-10-12)16(17(21)22)19(28)27-14-11-24-8-4-15(14)29-13-2-6-23-7-3-13/h4,8,11-13,16-18,23,25-26H,1-3,6-7,9-10,21-22H2,(H,27,28).

What are the key properties of 3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-(4-piperidin-4-yloxy-3-pyridinyl)propanamide?

3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-(4-piperidin-4-yloxy-3-pyridinyl)propanamide has a molecular weight of 402.50 g/mol, XLogP of -0.94, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-(4-piperidin-4-yloxy-3-pyridinyl)propanamide is sourced from PubChem (CID 90212011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).