3-[2-[1,3-benzodioxol-5-yl(methyl)amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide

C22H27N7O3 — CID 68696477

About 3-[2-[1,3-benzodioxol-5-yl(methyl)amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide

3-[2-[1,3-benzodioxol-5-yl(methyl)amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide (PubChem CID 68696477) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 3-[2-[1,3-benzodioxol-5-yl(methyl)amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-[2-[1,3-benzodioxol-5-yl(methyl)amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide
• PubChem CID: 68696477
• Molecular Formula: C22H27N7O3
• Molecular Weight: 437.50 g/mol
• Exact Mass: 437.22
• IUPAC Name: 3-[2-[1,3-benzodioxol-5-yl(methyl)amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide
• SMILES: CNC(=O)CC(NCCN(C)c1ccc2c(c1)OCO2)c1cc(C)nc(-n2ccnc2)n1
• InChI: InChI=1S/C22H27N7O3/c1-15-10-18(27-22(26-15)29-9-6-24-13-29)17(12-21(30)23-2)25-7-8-28(3)16-4-5-19-20(11-16)32-14-31-19/h4-6,9-11,13,17,25H,7-8,12,14H2,1-3H3,(H,23,30)
• InChIKey: JUBPVSCGBOROHM-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 106.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.50
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1,3-benzodioxol-5-yl(methyl)amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide?

The IUPAC name of 3-[2-[1,3-benzodioxol-5-yl(methyl)amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide (CID 68696477) is 3-[2-[1,3-benzodioxol-5-yl(methyl)amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide.

What is the SMILES notation for 3-[2-[1,3-benzodioxol-5-yl(methyl)amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide?

The canonical SMILES for 3-[2-[1,3-benzodioxol-5-yl(methyl)amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide is CNC(=O)CC(NCCN(C)c1ccc2c(c1)OCO2)c1cc(C)nc(-n2ccnc2)n1.

What is the InChIKey of 3-[2-[1,3-benzodioxol-5-yl(methyl)amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide?

The InChIKey is JUBPVSCGBOROHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3/c1-15-10-18(27-22(26-15)29-9-6-24-13-29)17(12-21(30)23-2)25-7-8-28(3)16-4-5-19-20(11-16)32-14-31-19/h4-6,9-11,13,17,25H,7-8,12,14H2,1-3H3,(H,23,30).

What are the key properties of 3-[2-[1,3-benzodioxol-5-yl(methyl)amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide?

3-[2-[1,3-benzodioxol-5-yl(methyl)amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide has a molecular weight of 437.50 g/mol, XLogP of 1.60, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[1,3-benzodioxol-5-yl(methyl)amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide is sourced from PubChem (CID 68696477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).