(2S)-2-[[2-(diethylamino)-5-[ethyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid

C30H37FN6O6S — CID 10461643

About (2S)-2-[[2-(diethylamino)-5-[ethyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid

(2S)-2-[[2-(diethylamino)-5-[ethyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (PubChem CID 10461643) has the molecular formula C30H37FN6O6S and a molecular weight of 628.73 g/mol. Its IUPAC name is (2S)-2-[[2-(diethylamino)-5-[ethyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(diethylamino)-5-[ethyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
• PubChem CID: 10461643
• Molecular Formula: C30H37FN6O6S
• Molecular Weight: 628.73 g/mol
• Exact Mass: 628.25
• IUPAC Name: (2S)-2-[[2-(diethylamino)-5-[ethyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
• SMILES: CCN(CC)c1ncc(N(CC)S(=O)(=O)c2ccc(F)cc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
• InChI: InChI=1S/C30H37FN6O6S/c1-4-35(5-2)29-32-20-26(37(6-3)44(41,42)24-15-11-22(31)12-16-24)27(34-29)33-25(28(38)39)19-21-9-13-23(14-10-21)43-30(40)36-17-7-8-18-36/h9-16,20,25H,4-8,17-19H2,1-3H3,(H,38,39)(H,32,33,34)/t25-/m0/s1
• InChIKey: HLWJWYQXKPMJGU-VWLOTQADSA-N
• XLogP: 4.38
• TPSA: 145.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.73
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(diethylamino)-5-[ethyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[2-(diethylamino)-5-[ethyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (CID 10461643) is (2S)-2-[[2-(diethylamino)-5-[ethyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[2-(diethylamino)-5-[ethyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[2-(diethylamino)-5-[ethyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is CCN(CC)c1ncc(N(CC)S(=O)(=O)c2ccc(F)cc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1.

What is the InChIKey of (2S)-2-[[2-(diethylamino)-5-[ethyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?

The InChIKey is HLWJWYQXKPMJGU-VWLOTQADSA-N. The full InChI is InChI=1S/C30H37FN6O6S/c1-4-35(5-2)29-32-20-26(37(6-3)44(41,42)24-15-11-22(31)12-16-24)27(34-29)33-25(28(38)39)19-21-9-13-23(14-10-21)43-30(40)36-17-7-8-18-36/h9-16,20,25H,4-8,17-19H2,1-3H3,(H,38,39)(H,32,33,34)/t25-/m0/s1.

What are the key properties of (2S)-2-[[2-(diethylamino)-5-[ethyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?

(2S)-2-[[2-(diethylamino)-5-[ethyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid has a molecular weight of 628.73 g/mol, XLogP of 4.38, 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-[ethyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is sourced from PubChem (CID 10461643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).