(2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]propanoic acid

C28H32FN7O6S — CID 11527343

IUPAC(2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]propanoic acid
SMILESCCN(CC)c1ncc(N(C)S(=O)(=O)c2ccc(F)cc2)c(N[C@@H](Cc2ccc(N3C(=O)CN(C)C3=O)cc2)C(=O)O)n1
InChIInChI=1S/C28H32FN7O6S/c1-5-35(6-2)27-30-16-23(34(4)43(41,42)21-13-9-19(29)10-14-21)25(32-27)31-22(26(38)39)15-18-7-11-20(12-8-18)36-24(37)17-33(3)28(36)40/h7-14,16,22H,5-6,15,17H2,1-4H3,(H,38,39)(H,30,31,32)/t22-/m0/s1
InChIKeyPRNOPMFHVKAWGC-QFIPXVFZSA-N
MW613.67 g/mol
LogP2.79
Rot. Bonds12

About (2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]propanoic acid

(2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]propanoic acid (PubChem CID 11527343) has the molecular formula C28H32FN7O6S and a molecular weight of 613.67 g/mol. Its IUPAC name is (2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]propanoic acid
PubChem CID11527343
Molecular FormulaC28H32FN7O6S
Molecular Weight613.67 g/mol
Exact Mass613.21
IUPAC Name(2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]propanoic acid
SMILESCCN(CC)c1ncc(N(C)S(=O)(=O)c2ccc(F)cc2)c(N[C@@H](Cc2ccc(N3C(=O)CN(C)C3=O)cc2)C(=O)O)n1
InChIInChI=1S/C28H32FN7O6S/c1-5-35(6-2)27-30-16-23(34(4)43(41,42)21-13-9-19(29)10-14-21)25(32-27)31-22(26(38)39)15-18-7-11-20(12-8-18)36-24(37)17-33(3)28(36)40/h7-14,16,22H,5-6,15,17H2,1-4H3,(H,38,39)(H,30,31,32)/t22-/m0/s1
InChIKeyPRNOPMFHVKAWGC-QFIPXVFZSA-N
XLogP2.79
TPSA156.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.67
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]propanoic acid (CID 11527343) is (2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]propanoic acid is CCN(CC)c1ncc(N(C)S(=O)(=O)c2ccc(F)cc2)c(N[C@@H](Cc2ccc(N3C(=O)CN(C)C3=O)cc2)C(=O)O)n1.
What is the InChIKey of (2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]propanoic acid?
The InChIKey is PRNOPMFHVKAWGC-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H32FN7O6S/c1-5-35(6-2)27-30-16-23(34(4)43(41,42)21-13-9-19(29)10-14-21)25(32-27)31-22(26(38)39)15-18-7-11-20(12-8-18)36-24(37)17-33(3)28(36)40/h7-14,16,22H,5-6,15,17H2,1-4H3,(H,38,39)(H,30,31,32)/t22-/m0/s1.
What are the key properties of (2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]propanoic acid?
(2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]propanoic acid has a molecular weight of 613.67 g/mol, XLogP of 2.79, 12 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-methylamino]pyrimidin-4-yl]amino]-3-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 11527343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).