2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-propylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid

C29H37FN6O6S — CID 10461486

About 2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-propylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid

2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-propylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (PubChem CID 10461486) has the molecular formula C29H37FN6O6S and a molecular weight of 616.72 g/mol. Its IUPAC name is 2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-propylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-propylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
• PubChem CID: 10461486
• Molecular Formula: C29H37FN6O6S
• Molecular Weight: 616.72 g/mol
• Exact Mass: 616.25
• IUPAC Name: 2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-propylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
• SMILES: CCCN(c1cnc(N(CC)CC)nc1NC(Cc1ccc(OC(=O)N(C)C)cc1)C(=O)O)S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C29H37FN6O6S/c1-6-17-36(43(40,41)23-15-11-21(30)12-16-23)25-19-31-28(35(7-2)8-3)33-26(25)32-24(27(37)38)18-20-9-13-22(14-10-20)42-29(39)34(4)5/h9-16,19,24H,6-8,17-18H2,1-5H3,(H,37,38)(H,31,32,33)
• InChIKey: MSTAZNSIPPXJJW-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 145.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.72
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-propylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?

The IUPAC name of 2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-propylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (CID 10461486) is 2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-propylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.

What is the SMILES notation for 2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-propylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?

The canonical SMILES for 2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-propylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is CCCN(c1cnc(N(CC)CC)nc1NC(Cc1ccc(OC(=O)N(C)C)cc1)C(=O)O)S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-propylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?

The InChIKey is MSTAZNSIPPXJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6O6S/c1-6-17-36(43(40,41)23-15-11-21(30)12-16-23)25-19-31-28(35(7-2)8-3)33-26(25)32-24(27(37)38)18-20-9-13-22(14-10-20)42-29(39)34(4)5/h9-16,19,24H,6-8,17-18H2,1-5H3,(H,37,38)(H,31,32,33).

What are the key properties of 2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-propylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?

2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-propylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid has a molecular weight of 616.72 g/mol, XLogP of 4.24, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-propylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 10461486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).