1'-[2-(dimethylamino)ethyl]-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-4-amine

C25H32N8O2S — CID 122635341

About 1'-[2-(dimethylamino)ethyl]-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-4-amine

1'-[2-(dimethylamino)ethyl]-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-4-amine (PubChem CID 122635341) has the molecular formula C25H32N8O2S and a molecular weight of 508.65 g/mol. Its IUPAC name is 1'-[2-(dimethylamino)ethyl]-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-4-amine.

Molecular Properties

• Compound Name: 1'-[2-(dimethylamino)ethyl]-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-4-amine
• PubChem CID: 122635341
• Molecular Formula: C25H32N8O2S
• Molecular Weight: 508.65 g/mol
• Exact Mass: 508.24
• IUPAC Name: 1'-[2-(dimethylamino)ethyl]-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-4-amine
• SMILES: Cc1cc(Nc2nc(Sc3ccc([N+](=O)[O-])cc3)nc3c2CCC32CCN(CCN(C)C)CC2)n[nH]1
• InChI: InChI=1S/C25H32N8O2S/c1-17-16-21(30-29-17)26-23-20-8-9-25(10-12-32(13-11-25)15-14-31(2)3)22(20)27-24(28-23)36-19-6-4-18(5-7-19)33(34)35/h4-7,16H,8-15H2,1-3H3,(H2,26,27,28,29,30)
• InChIKey: DLYJONWGHSAUFQ-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 116.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.65
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(dimethylamino)ethyl]-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-4-amine?

The IUPAC name of 1'-[2-(dimethylamino)ethyl]-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-4-amine (CID 122635341) is 1'-[2-(dimethylamino)ethyl]-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-4-amine.

What is the SMILES notation for 1'-[2-(dimethylamino)ethyl]-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-4-amine?

The canonical SMILES for 1'-[2-(dimethylamino)ethyl]-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-4-amine is Cc1cc(Nc2nc(Sc3ccc([N+](=O)[O-])cc3)nc3c2CCC32CCN(CCN(C)C)CC2)n[nH]1.

What is the InChIKey of 1'-[2-(dimethylamino)ethyl]-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-4-amine?

The InChIKey is DLYJONWGHSAUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O2S/c1-17-16-21(30-29-17)26-23-20-8-9-25(10-12-32(13-11-25)15-14-31(2)3)22(20)27-24(28-23)36-19-6-4-18(5-7-19)33(34)35/h4-7,16H,8-15H2,1-3H3,(H2,26,27,28,29,30).

What are the key properties of 1'-[2-(dimethylamino)ethyl]-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-4-amine?

1'-[2-(dimethylamino)ethyl]-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-4-amine has a molecular weight of 508.65 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[2-(dimethylamino)ethyl]-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-4-amine is sourced from PubChem (CID 122635341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).