N-[[1-(4-amino-5-cyanopyrimidin-2-yl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;formic acid

C21H24N6O5 — CID 154913091

About N-[[1-(4-amino-5-cyanopyrimidin-2-yl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;formic acid

N-[[1-(4-amino-5-cyanopyrimidin-2-yl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;formic acid (PubChem CID 154913091) has the molecular formula C21H24N6O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is N-[[1-(4-amino-5-cyanopyrimidin-2-yl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;formic acid.

Molecular Properties

• Compound Name: N-[[1-(4-amino-5-cyanopyrimidin-2-yl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;formic acid
• PubChem CID: 154913091
• Molecular Formula: C21H24N6O5
• Molecular Weight: 440.46 g/mol
• Exact Mass: 440.18
• IUPAC Name: N-[[1-(4-amino-5-cyanopyrimidin-2-yl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;formic acid
• SMILES: N#Cc1cnc(N2CCC(CNC(=O)c3cccc4c3OCCO4)CC2)nc1N.O=CO
• InChI: InChI=1S/C20H22N6O3.CH2O2/c21-10-14-12-24-20(25-18(14)22)26-6-4-13(5-7-26)11-23-19(27)15-2-1-3-16-17(15)29-9-8-28-16;2-1-3/h1-3,12-13H,4-9,11H2,(H,23,27)(H2,22,24,25);1H,(H,2,3)
• InChIKey: PNSGLHKMPFMFDQ-UHFFFAOYSA-N
• XLogP: 1.05
• TPSA: 163.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.46
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-amino-5-cyanopyrimidin-2-yl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;formic acid?

The IUPAC name of N-[[1-(4-amino-5-cyanopyrimidin-2-yl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;formic acid (CID 154913091) is N-[[1-(4-amino-5-cyanopyrimidin-2-yl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;formic acid.

What is the SMILES notation for N-[[1-(4-amino-5-cyanopyrimidin-2-yl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;formic acid?

The canonical SMILES for N-[[1-(4-amino-5-cyanopyrimidin-2-yl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;formic acid is N#Cc1cnc(N2CCC(CNC(=O)c3cccc4c3OCCO4)CC2)nc1N.O=CO.

What is the InChIKey of N-[[1-(4-amino-5-cyanopyrimidin-2-yl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;formic acid?

The InChIKey is PNSGLHKMPFMFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3.CH2O2/c21-10-14-12-24-20(25-18(14)22)26-6-4-13(5-7-26)11-23-19(27)15-2-1-3-16-17(15)29-9-8-28-16;2-1-3/h1-3,12-13H,4-9,11H2,(H,23,27)(H2,22,24,25);1H,(H,2,3).

What are the key properties of N-[[1-(4-amino-5-cyanopyrimidin-2-yl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;formic acid?

N-[[1-(4-amino-5-cyanopyrimidin-2-yl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;formic acid has a molecular weight of 440.46 g/mol, XLogP of 1.05, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(4-amino-5-cyanopyrimidin-2-yl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;formic acid is sourced from PubChem (CID 154913091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).