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

C31H35FN6O6S — CID 10077862

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

(2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (PubChem CID 10077862) has the molecular formula C31H35FN6O6S and a molecular weight of 638.72 g/mol. Its IUPAC name is (2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
• PubChem CID: 10077862
• Molecular Formula: C31H35FN6O6S
• Molecular Weight: 638.72 g/mol
• Exact Mass: 638.23
• IUPAC Name: (2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
• SMILES: C#CCN(c1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)O)S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C31H35FN6O6S/c1-4-17-38(45(42,43)25-15-11-23(32)12-16-25)27-21-33-30(36(5-2)6-3)35-28(27)34-26(29(39)40)20-22-9-13-24(14-10-22)44-31(41)37-18-7-8-19-37/h1,9-16,21,26H,5-8,17-20H2,2-3H3,(H,39,40)(H,33,34,35)/t26-/m0/s1
• InChIKey: GRDNLKHOGQRLIU-SANMLTNESA-N
• XLogP: 3.99
• 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	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (CID 10077862) is (2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid.

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

The canonical SMILES for (2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is C#CCN(c1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)O)S(=O)(=O)c1ccc(F)cc1.

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

The InChIKey is GRDNLKHOGQRLIU-SANMLTNESA-N. The full InChI is InChI=1S/C31H35FN6O6S/c1-4-17-38(45(42,43)25-15-11-23(32)12-16-25)27-21-33-30(36(5-2)6-3)35-28(27)34-26(29(39)40)20-22-9-13-24(14-10-22)44-31(41)37-18-7-8-19-37/h1,9-16,21,26H,5-8,17-20H2,2-3H3,(H,39,40)(H,33,34,35)/t26-/m0/s1.

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

(2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid has a molecular weight of 638.72 g/mol, XLogP of 3.99, 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-[(4-fluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is sourced from PubChem (CID 10077862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).