1-[2-tert-butyl-4-[3-(1H-imidazol-2-yl)propylamino]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone

C23H34N6O — CID 155916016

About 1-[2-tert-butyl-4-[3-(1H-imidazol-2-yl)propylamino]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone

1-[2-tert-butyl-4-[3-(1H-imidazol-2-yl)propylamino]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone (PubChem CID 155916016) has the molecular formula C23H34N6O and a molecular weight of 410.57 g/mol. Its IUPAC name is 1-[2-tert-butyl-4-[3-(1H-imidazol-2-yl)propylamino]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-tert-butyl-4-[3-(1H-imidazol-2-yl)propylamino]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone
• PubChem CID: 155916016
• Molecular Formula: C23H34N6O
• Molecular Weight: 410.57 g/mol
• Exact Mass: 410.28
• IUPAC Name: 1-[2-tert-butyl-4-[3-(1H-imidazol-2-yl)propylamino]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone
• SMILES: CC(=O)N1CCCC2(CCc3c(NCCCc4ncc[nH]4)nc(C(C)(C)C)nc32)C1
• InChI: InChI=1S/C23H34N6O/c1-16(30)29-14-6-9-23(15-29)10-8-17-19(23)27-21(22(2,3)4)28-20(17)26-11-5-7-18-24-12-13-25-18/h12-13H,5-11,14-15H2,1-4H3,(H,24,25)(H,26,27,28)
• InChIKey: XNSLDIRXCUMQCP-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.57
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-4-[3-(1H-imidazol-2-yl)propylamino]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone?

The IUPAC name of 1-[2-tert-butyl-4-[3-(1H-imidazol-2-yl)propylamino]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone (CID 155916016) is 1-[2-tert-butyl-4-[3-(1H-imidazol-2-yl)propylamino]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone.

What is the SMILES notation for 1-[2-tert-butyl-4-[3-(1H-imidazol-2-yl)propylamino]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone?

The canonical SMILES for 1-[2-tert-butyl-4-[3-(1H-imidazol-2-yl)propylamino]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone is CC(=O)N1CCCC2(CCc3c(NCCCc4ncc[nH]4)nc(C(C)(C)C)nc32)C1.

What is the InChIKey of 1-[2-tert-butyl-4-[3-(1H-imidazol-2-yl)propylamino]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone?

The InChIKey is XNSLDIRXCUMQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O/c1-16(30)29-14-6-9-23(15-29)10-8-17-19(23)27-21(22(2,3)4)28-20(17)26-11-5-7-18-24-12-13-25-18/h12-13H,5-11,14-15H2,1-4H3,(H,24,25)(H,26,27,28).

What are the key properties of 1-[2-tert-butyl-4-[3-(1H-imidazol-2-yl)propylamino]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone?

1-[2-tert-butyl-4-[3-(1H-imidazol-2-yl)propylamino]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone has a molecular weight of 410.57 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-tert-butyl-4-[3-(1H-imidazol-2-yl)propylamino]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 155916016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).