N-[5-[2-(2,2-dideuterio-1,3-benzodioxol-5-yl)ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide

C22H18N4O3 — CID 170626562

About N-[5-[2-(2,2-dideuterio-1,3-benzodioxol-5-yl)ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide

N-[5-[2-(2,2-dideuterio-1,3-benzodioxol-5-yl)ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide (PubChem CID 170626562) has the molecular formula C22H18N4O3 and a molecular weight of 388.42 g/mol. Its IUPAC name is N-[5-[2-(2,2-dideuterio-1,3-benzodioxol-5-yl)ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[2-(2,2-dideuterio-1,3-benzodioxol-5-yl)ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
• PubChem CID: 170626562
• Molecular Formula: C22H18N4O3
• Molecular Weight: 388.42 g/mol
• Exact Mass: 388.15
• IUPAC Name: N-[5-[2-(2,2-dideuterio-1,3-benzodioxol-5-yl)ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
• SMILES: [2H]C1([2H])Oc2ccc(C#Cc3cnc(NC)c4cnc(NC(=O)C5CC5)cc34)cc2O1
• InChI: InChI=1S/C22H18N4O3/c1-23-21-17-11-24-20(26-22(27)14-5-6-14)9-16(17)15(10-25-21)4-2-13-3-7-18-19(8-13)29-12-28-18/h3,7-11,14H,5-6,12H2,1H3,(H,23,25)(H,24,26,27)/i12D2
• InChIKey: SBOCJSNWBFAIHR-XUWBISKJSA-N
• XLogP: 3.15
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.42
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,2-dideuterio-1,3-benzodioxol-5-yl)ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?

The IUPAC name of N-[5-[2-(2,2-dideuterio-1,3-benzodioxol-5-yl)ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide (CID 170626562) is N-[5-[2-(2,2-dideuterio-1,3-benzodioxol-5-yl)ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[5-[2-(2,2-dideuterio-1,3-benzodioxol-5-yl)ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[5-[2-(2,2-dideuterio-1,3-benzodioxol-5-yl)ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide is [2H]C1([2H])Oc2ccc(C#Cc3cnc(NC)c4cnc(NC(=O)C5CC5)cc34)cc2O1.

What is the InChIKey of N-[5-[2-(2,2-dideuterio-1,3-benzodioxol-5-yl)ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?

The InChIKey is SBOCJSNWBFAIHR-XUWBISKJSA-N. The full InChI is InChI=1S/C22H18N4O3/c1-23-21-17-11-24-20(26-22(27)14-5-6-14)9-16(17)15(10-25-21)4-2-13-3-7-18-19(8-13)29-12-28-18/h3,7-11,14H,5-6,12H2,1H3,(H,23,25)(H,24,26,27)/i12D2.

What are the key properties of N-[5-[2-(2,2-dideuterio-1,3-benzodioxol-5-yl)ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?

N-[5-[2-(2,2-dideuterio-1,3-benzodioxol-5-yl)ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide has a molecular weight of 388.42 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(2,2-dideuterio-1,3-benzodioxol-5-yl)ethynyl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 170626562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).