3-[[9-(4-carbamoylcyclohexyl)-8-(2,3,4-trifluoroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid

C24H27F3N8O3 — CID 130475786

About 3-[[9-(4-carbamoylcyclohexyl)-8-(2,3,4-trifluoroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid

3-[[9-(4-carbamoylcyclohexyl)-8-(2,3,4-trifluoroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 130475786) has the molecular formula C24H27F3N8O3 and a molecular weight of 532.53 g/mol. Its IUPAC name is 3-[[9-(4-carbamoylcyclohexyl)-8-(2,3,4-trifluoroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[9-(4-carbamoylcyclohexyl)-8-(2,3,4-trifluoroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid
• PubChem CID: 130475786
• Molecular Formula: C24H27F3N8O3
• Molecular Weight: 532.53 g/mol
• Exact Mass: 532.22
• IUPAC Name: 3-[[9-(4-carbamoylcyclohexyl)-8-(2,3,4-trifluoroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid
• SMILES: NC(=O)C1CCC(n2c(Nc3ccc(F)c(F)c3F)nc3cnc(NC4CCCN(C(=O)O)C4)nc32)CC1
• InChI: InChI=1S/C24H27F3N8O3/c25-15-7-8-16(19(27)18(15)26)31-23-32-17-10-29-22(30-13-2-1-9-34(11-13)24(37)38)33-21(17)35(23)14-5-3-12(4-6-14)20(28)36/h7-8,10,12-14H,1-6,9,11H2,(H2,28,36)(H,31,32)(H,37,38)(H,29,30,33)
• InChIKey: JXSODIZHZUZRIK-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 151.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.53
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[9-(4-carbamoylcyclohexyl)-8-(2,3,4-trifluoroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid?

The IUPAC name of 3-[[9-(4-carbamoylcyclohexyl)-8-(2,3,4-trifluoroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid (CID 130475786) is 3-[[9-(4-carbamoylcyclohexyl)-8-(2,3,4-trifluoroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid.

What is the SMILES notation for 3-[[9-(4-carbamoylcyclohexyl)-8-(2,3,4-trifluoroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid?

The canonical SMILES for 3-[[9-(4-carbamoylcyclohexyl)-8-(2,3,4-trifluoroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid is NC(=O)C1CCC(n2c(Nc3ccc(F)c(F)c3F)nc3cnc(NC4CCCN(C(=O)O)C4)nc32)CC1.

What is the InChIKey of 3-[[9-(4-carbamoylcyclohexyl)-8-(2,3,4-trifluoroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid?

The InChIKey is JXSODIZHZUZRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N8O3/c25-15-7-8-16(19(27)18(15)26)31-23-32-17-10-29-22(30-13-2-1-9-34(11-13)24(37)38)33-21(17)35(23)14-5-3-12(4-6-14)20(28)36/h7-8,10,12-14H,1-6,9,11H2,(H2,28,36)(H,31,32)(H,37,38)(H,29,30,33).

What are the key properties of 3-[[9-(4-carbamoylcyclohexyl)-8-(2,3,4-trifluoroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid?

3-[[9-(4-carbamoylcyclohexyl)-8-(2,3,4-trifluoroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 532.53 g/mol, XLogP of 3.76, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[9-(4-carbamoylcyclohexyl)-8-(2,3,4-trifluoroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 130475786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).