(2S)-2-[[2-(diethylamino)-5-[ethynyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-4-[4-(pyrrolidine-1-carbonyloxy)phenyl]butanoic acid

C31H35FN6O6S — CID 142982361

About (2S)-2-[[2-(diethylamino)-5-[ethynyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-4-[4-(pyrrolidine-1-carbonyloxy)phenyl]butanoic acid

(2S)-2-[[2-(diethylamino)-5-[ethynyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-4-[4-(pyrrolidine-1-carbonyloxy)phenyl]butanoic acid (PubChem CID 142982361) has the molecular formula C31H35FN6O6S and a molecular weight of 638.72 g/mol. Its IUPAC name is (2S)-2-[[2-(diethylamino)-5-[ethynyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-4-[4-(pyrrolidine-1-carbonyloxy)phenyl]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(diethylamino)-5-[ethynyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-4-[4-(pyrrolidine-1-carbonyloxy)phenyl]butanoic acid
• PubChem CID: 142982361
• Molecular Formula: C31H35FN6O6S
• Molecular Weight: 638.72 g/mol
• Exact Mass: 638.23
• IUPAC Name: (2S)-2-[[2-(diethylamino)-5-[ethynyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-4-[4-(pyrrolidine-1-carbonyloxy)phenyl]butanoic acid
• SMILES: C#CN(c1cnc(N(CC)CC)nc1N[C@@H](CCc1ccc(OC(=O)N2CCCC2)cc1)C(=O)O)S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C31H35FN6O6S/c1-4-36(5-2)30-33-21-27(38(6-3)45(42,43)25-16-12-23(32)13-17-25)28(35-30)34-26(29(39)40)18-11-22-9-14-24(15-10-22)44-31(41)37-19-7-8-20-37/h3,9-10,12-17,21,26H,4-5,7-8,11,18-20H2,1-2H3,(H,39,40)(H,33,34,35)/t26-/m0/s1
• InChIKey: JQDQWVBLLUVOLC-SANMLTNESA-N
• XLogP: 4.34
• TPSA: 145.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.72
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(diethylamino)-5-[ethynyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-4-[4-(pyrrolidine-1-carbonyloxy)phenyl]butanoic acid?

The IUPAC name of (2S)-2-[[2-(diethylamino)-5-[ethynyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-4-[4-(pyrrolidine-1-carbonyloxy)phenyl]butanoic acid (CID 142982361) is (2S)-2-[[2-(diethylamino)-5-[ethynyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-4-[4-(pyrrolidine-1-carbonyloxy)phenyl]butanoic acid.

What is the SMILES notation for (2S)-2-[[2-(diethylamino)-5-[ethynyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-4-[4-(pyrrolidine-1-carbonyloxy)phenyl]butanoic acid?

The canonical SMILES for (2S)-2-[[2-(diethylamino)-5-[ethynyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-4-[4-(pyrrolidine-1-carbonyloxy)phenyl]butanoic acid is C#CN(c1cnc(N(CC)CC)nc1N[C@@H](CCc1ccc(OC(=O)N2CCCC2)cc1)C(=O)O)S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of (2S)-2-[[2-(diethylamino)-5-[ethynyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-4-[4-(pyrrolidine-1-carbonyloxy)phenyl]butanoic acid?

The InChIKey is JQDQWVBLLUVOLC-SANMLTNESA-N. The full InChI is InChI=1S/C31H35FN6O6S/c1-4-36(5-2)30-33-21-27(38(6-3)45(42,43)25-16-12-23(32)13-17-25)28(35-30)34-26(29(39)40)18-11-22-9-14-24(15-10-22)44-31(41)37-19-7-8-20-37/h3,9-10,12-17,21,26H,4-5,7-8,11,18-20H2,1-2H3,(H,39,40)(H,33,34,35)/t26-/m0/s1.

What are the key properties of (2S)-2-[[2-(diethylamino)-5-[ethynyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-4-[4-(pyrrolidine-1-carbonyloxy)phenyl]butanoic acid?

(2S)-2-[[2-(diethylamino)-5-[ethynyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-4-[4-(pyrrolidine-1-carbonyloxy)phenyl]butanoic acid has a molecular weight of 638.72 g/mol, XLogP of 4.34, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(diethylamino)-5-[ethynyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-4-[4-(pyrrolidine-1-carbonyloxy)phenyl]butanoic acid is sourced from PubChem (CID 142982361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).