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

C25H25ClN6O3 — CID 166626903

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

2-[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one (PubChem CID 166626903) has the molecular formula C25H25ClN6O3 and a molecular weight of 492.97 g/mol. Its IUPAC name is 2-[5-chloro-2-(2-methoxyanilino)pyrimidin-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-[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
• PubChem CID: 166626903
• Molecular Formula: C25H25ClN6O3
• Molecular Weight: 492.97 g/mol
• Exact Mass: 492.17
• IUPAC Name: 2-[5-chloro-2-(2-methoxyanilino)pyrimidin-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)ncc3Cl)[nH]c12
• InChI: InChI=1S/C25H25ClN6O3/c1-3-20(33)32-10-8-25(9-11-32)14-28-23(34)15-12-18(29-22(15)25)21-16(26)13-27-24(31-21)30-17-6-4-5-7-19(17)35-2/h3-7,12-13,29H,1,8-11,14H2,2H3,(H,28,34)(H,27,30,31)
• InChIKey: FWFZHVUNVPMLSR-UHFFFAOYSA-N
• XLogP: 3.67
• 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	492.97
LogP ≤ 5	3.67
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-[5-chloro-2-(2-methoxyanilino)pyrimidin-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-[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one (CID 166626903) is 2-[5-chloro-2-(2-methoxyanilino)pyrimidin-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-[5-chloro-2-(2-methoxyanilino)pyrimidin-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-[5-chloro-2-(2-methoxyanilino)pyrimidin-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)ncc3Cl)[nH]c12.

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

The InChIKey is FWFZHVUNVPMLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O3/c1-3-20(33)32-10-8-25(9-11-32)14-28-23(34)15-12-18(29-22(15)25)21-16(26)13-27-24(31-21)30-17-6-4-5-7-19(17)35-2/h3-7,12-13,29H,1,8-11,14H2,2H3,(H,28,34)(H,27,30,31).

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

2-[5-chloro-2-(2-methoxyanilino)pyrimidin-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 492.97 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-(2-methoxyanilino)pyrimidin-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 166626903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).