2-[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one

C26H28N6O3 — CID 166633149

About 2-[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one

2-[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one (PubChem CID 166633149) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one.

Molecular Properties

• Compound Name: 2-[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
• PubChem CID: 166633149
• Molecular Formula: C26H28N6O3
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.22
• IUPAC Name: 2-[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
• SMILES: C=CC(=O)N1CCC2(CC1)CNC(=O)c1cc(-c3nc(Nc4ccccc4OC)ncc3C)[nH]c12
• InChI: InChI=1S/C26H28N6O3/c1-4-21(33)32-11-9-26(10-12-32)15-28-24(34)17-13-19(29-23(17)26)22-16(2)14-27-25(31-22)30-18-7-5-6-8-20(18)35-3/h4-8,13-14,29H,1,9-12,15H2,2-3H3,(H,28,34)(H,27,30,31)
• InChIKey: OFCZHXDIAWONMM-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?

The IUPAC name of 2-[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one (CID 166633149) is 2-[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one.

What is the SMILES notation for 2-[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?

The canonical SMILES for 2-[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one is C=CC(=O)N1CCC2(CC1)CNC(=O)c1cc(-c3nc(Nc4ccccc4OC)ncc3C)[nH]c12.

What is the InChIKey of 2-[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?

The InChIKey is OFCZHXDIAWONMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-4-21(33)32-11-9-26(10-12-32)15-28-24(34)17-13-19(29-23(17)26)22-16(2)14-27-25(31-22)30-18-7-5-6-8-20(18)35-3/h4-8,13-14,29H,1,9-12,15H2,2-3H3,(H,28,34)(H,27,30,31).

What are the key properties of 2-[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?

2-[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one has a molecular weight of 472.55 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one is sourced from PubChem (CID 166633149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).