[1-(4-aminocyclohexyl)triazol-4-yl]-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone;formic acid

C22H31N7O3 — CID 154916319

About [1-(4-aminocyclohexyl)triazol-4-yl]-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone;formic acid

[1-(4-aminocyclohexyl)triazol-4-yl]-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone;formic acid (PubChem CID 154916319) has the molecular formula C22H31N7O3 and a molecular weight of 441.54 g/mol. Its IUPAC name is [1-(4-aminocyclohexyl)triazol-4-yl]-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone;formic acid.

Molecular Properties

• Compound Name: [1-(4-aminocyclohexyl)triazol-4-yl]-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone;formic acid
• PubChem CID: 154916319
• Molecular Formula: C22H31N7O3
• Molecular Weight: 441.54 g/mol
• Exact Mass: 441.25
• IUPAC Name: [1-(4-aminocyclohexyl)triazol-4-yl]-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone;formic acid
• SMILES: Cc1ncc2c(n1)C1(CCCN(C(=O)c3cn(C4CCC(N)CC4)nn3)C1)CC2.O=CO
• InChI: InChI=1S/C21H29N7O.CH2O2/c1-14-23-11-15-7-9-21(19(15)24-14)8-2-10-27(13-21)20(29)18-12-28(26-25-18)17-5-3-16(22)4-6-17;2-1-3/h11-12,16-17H,2-10,13,22H2,1H3;1H,(H,2,3)
• InChIKey: NRWKTMMXOLBQBN-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 140.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.54
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(4-aminocyclohexyl)triazol-4-yl]-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone;formic acid?

The IUPAC name of [1-(4-aminocyclohexyl)triazol-4-yl]-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone;formic acid (CID 154916319) is [1-(4-aminocyclohexyl)triazol-4-yl]-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone;formic acid.

What is the SMILES notation for [1-(4-aminocyclohexyl)triazol-4-yl]-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone;formic acid?

The canonical SMILES for [1-(4-aminocyclohexyl)triazol-4-yl]-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone;formic acid is Cc1ncc2c(n1)C1(CCCN(C(=O)c3cn(C4CCC(N)CC4)nn3)C1)CC2.O=CO.

What is the InChIKey of [1-(4-aminocyclohexyl)triazol-4-yl]-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone;formic acid?

The InChIKey is NRWKTMMXOLBQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O.CH2O2/c1-14-23-11-15-7-9-21(19(15)24-14)8-2-10-27(13-21)20(29)18-12-28(26-25-18)17-5-3-16(22)4-6-17;2-1-3/h11-12,16-17H,2-10,13,22H2,1H3;1H,(H,2,3).

What are the key properties of [1-(4-aminocyclohexyl)triazol-4-yl]-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone;formic acid?

[1-(4-aminocyclohexyl)triazol-4-yl]-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone;formic acid has a molecular weight of 441.54 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-aminocyclohexyl)triazol-4-yl]-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone;formic acid is sourced from PubChem (CID 154916319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).