2-[(3R)-3-aminopyrrolidin-1-yl]-N-ethyl-N-[1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide;2-fluoro-5-methylphosphinine

C28H40FN8O3P — CID 144535304

About 2-[(3R)-3-aminopyrrolidin-1-yl]-N-ethyl-N-[1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide;2-fluoro-5-methylphosphinine

2-[(3R)-3-aminopyrrolidin-1-yl]-N-ethyl-N-[1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide;2-fluoro-5-methylphosphinine (PubChem CID 144535304) has the molecular formula C28H40FN8O3P and a molecular weight of 586.65 g/mol. Its IUPAC name is 2-[(3R)-3-aminopyrrolidin-1-yl]-N-ethyl-N-[1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide;2-fluoro-5-methylphosphinine.

Molecular Properties

• Compound Name: 2-[(3R)-3-aminopyrrolidin-1-yl]-N-ethyl-N-[1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide;2-fluoro-5-methylphosphinine
• PubChem CID: 144535304
• Molecular Formula: C28H40FN8O3P
• Molecular Weight: 586.65 g/mol
• Exact Mass: 586.29
• IUPAC Name: 2-[(3R)-3-aminopyrrolidin-1-yl]-N-ethyl-N-[1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide;2-fluoro-5-methylphosphinine
• SMILES: CCCOCc1noc(N2CCC(N(CC)C(=O)c3cnc(N4CC[C@@H](N)C4)nc3)CC2)n1.Cc1ccc(F)pc1
• InChI: InChI=1S/C22H34N8O3.C6H6FP/c1-3-11-32-15-19-26-22(33-27-19)28-9-6-18(7-10-28)30(4-2)20(31)16-12-24-21(25-13-16)29-8-5-17(23)14-29;1-5-2-3-6(7)8-4-5/h12-13,17-18H,3-11,14-15,23H2,1-2H3;2-4H,1H3/t17-;/m1./s1
• InChIKey: DGVBNMYRRGQOJW-UNTBIKODSA-N
• XLogP: 4.17
• TPSA: 126.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.65
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopyrrolidin-1-yl]-N-ethyl-N-[1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide;2-fluoro-5-methylphosphinine?

The IUPAC name of 2-[(3R)-3-aminopyrrolidin-1-yl]-N-ethyl-N-[1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide;2-fluoro-5-methylphosphinine (CID 144535304) is 2-[(3R)-3-aminopyrrolidin-1-yl]-N-ethyl-N-[1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide;2-fluoro-5-methylphosphinine.

What is the SMILES notation for 2-[(3R)-3-aminopyrrolidin-1-yl]-N-ethyl-N-[1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide;2-fluoro-5-methylphosphinine?

The canonical SMILES for 2-[(3R)-3-aminopyrrolidin-1-yl]-N-ethyl-N-[1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide;2-fluoro-5-methylphosphinine is CCCOCc1noc(N2CCC(N(CC)C(=O)c3cnc(N4CC[C@@H](N)C4)nc3)CC2)n1.Cc1ccc(F)pc1.

What is the InChIKey of 2-[(3R)-3-aminopyrrolidin-1-yl]-N-ethyl-N-[1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide;2-fluoro-5-methylphosphinine?

The InChIKey is DGVBNMYRRGQOJW-UNTBIKODSA-N. The full InChI is InChI=1S/C22H34N8O3.C6H6FP/c1-3-11-32-15-19-26-22(33-27-19)28-9-6-18(7-10-28)30(4-2)20(31)16-12-24-21(25-13-16)29-8-5-17(23)14-29;1-5-2-3-6(7)8-4-5/h12-13,17-18H,3-11,14-15,23H2,1-2H3;2-4H,1H3/t17-;/m1./s1.

What are the key properties of 2-[(3R)-3-aminopyrrolidin-1-yl]-N-ethyl-N-[1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide;2-fluoro-5-methylphosphinine?

2-[(3R)-3-aminopyrrolidin-1-yl]-N-ethyl-N-[1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide;2-fluoro-5-methylphosphinine has a molecular weight of 586.65 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-aminopyrrolidin-1-yl]-N-ethyl-N-[1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide;2-fluoro-5-methylphosphinine is sourced from PubChem (CID 144535304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).