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

C30H36F2N6O6S — CID 10484343

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

(2S)-2-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-ethylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (PubChem CID 10484343) has the molecular formula C30H36F2N6O6S and a molecular weight of 646.72 g/mol. Its IUPAC name is (2S)-2-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-ethylamino]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-ethylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
• PubChem CID: 10484343
• Molecular Formula: C30H36F2N6O6S
• Molecular Weight: 646.72 g/mol
• Exact Mass: 646.24
• IUPAC Name: (2S)-2-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-ethylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
• SMILES: CCN(CC)c1ncc(N(CC)S(=O)(=O)c2ccc(F)cc2F)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
• InChI: InChI=1S/C30H36F2N6O6S/c1-4-36(5-2)29-33-19-25(38(6-3)45(42,43)26-14-11-21(31)18-23(26)32)27(35-29)34-24(28(39)40)17-20-9-12-22(13-10-20)44-30(41)37-15-7-8-16-37/h9-14,18-19,24H,4-8,15-17H2,1-3H3,(H,39,40)(H,33,34,35)/t24-/m0/s1
• InChIKey: RJRDNJUHSQTHIV-DEOSSOPVSA-N
• XLogP: 4.52
• 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	646.72
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-ethylamino]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-ethylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (CID 10484343) is (2S)-2-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-ethylamino]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-ethylamino]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-ethylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is CCN(CC)c1ncc(N(CC)S(=O)(=O)c2ccc(F)cc2F)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1.

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

The InChIKey is RJRDNJUHSQTHIV-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H36F2N6O6S/c1-4-36(5-2)29-33-19-25(38(6-3)45(42,43)26-14-11-21(31)18-23(26)32)27(35-29)34-24(28(39)40)17-20-9-12-22(13-10-20)44-30(41)37-15-7-8-16-37/h9-14,18-19,24H,4-8,15-17H2,1-3H3,(H,39,40)(H,33,34,35)/t24-/m0/s1.

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

(2S)-2-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-ethylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid has a molecular weight of 646.72 g/mol, XLogP of 4.52, 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-ethylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is sourced from PubChem (CID 10484343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).