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

C31H34F2N6O6S — CID 10009532

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

(2S)-2-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (PubChem CID 10009532) has the molecular formula C31H34F2N6O6S and a molecular weight of 656.71 g/mol. Its IUPAC name is (2S)-2-[[2-(diethylamino)-5-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
• PubChem CID: 10009532
• Molecular Formula: C31H34F2N6O6S
• Molecular Weight: 656.71 g/mol
• Exact Mass: 656.22
• IUPAC Name: (2S)-2-[[2-(diethylamino)-5-[(2,4-difluorophenyl)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)cc1F
• InChI: InChI=1S/C31H34F2N6O6S/c1-4-15-39(46(43,44)27-14-11-22(32)19-24(27)33)26-20-34-30(37(5-2)6-3)36-28(26)35-25(29(40)41)18-21-9-12-23(13-10-21)45-31(42)38-16-7-8-17-38/h1,9-14,19-20,25H,5-8,15-18H2,2-3H3,(H,40,41)(H,34,35,36)/t25-/m0/s1
• InChIKey: SFYZZTOYFNNJMB-VWLOTQADSA-N
• XLogP: 4.13
• TPSA: 145.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.71
LogP ≤ 5	4.13
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-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (CID 10009532) is (2S)-2-[[2-(diethylamino)-5-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)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)cc1F.

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

The InChIKey is SFYZZTOYFNNJMB-VWLOTQADSA-N. The full InChI is InChI=1S/C31H34F2N6O6S/c1-4-15-39(46(43,44)27-14-11-22(32)19-24(27)33)26-20-34-30(37(5-2)6-3)36-28(26)35-25(29(40)41)18-21-9-12-23(13-10-21)45-31(42)38-16-7-8-17-38/h1,9-14,19-20,25H,5-8,15-18H2,2-3H3,(H,40,41)(H,34,35,36)/t25-/m0/s1.

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

(2S)-2-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid has a molecular weight of 656.71 g/mol, XLogP of 4.13, 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-[(2,4-difluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is sourced from PubChem (CID 10009532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).