(2S)-2-[[2-(diethylamino)-5-[ethyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid

C28H35FN6O6S — CID 71613123

IUPAC(2S)-2-[[2-(diethylamino)-5-[ethyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
SMILESCCN(CC)c1ncc(N(CC)S(=O)(=O)c2ccc(F)cc2)c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1
InChIInChI=1S/C28H35FN6O6S/c1-6-34(7-2)27-30-18-24(35(8-3)42(39,40)22-15-11-20(29)12-16-22)25(32-27)31-23(26(36)37)17-19-9-13-21(14-10-19)41-28(38)33(4)5/h9-16,18,23H,6-8,17H2,1-5H3,(H,36,37)(H,30,31,32)/t23-/m0/s1
InChIKeyVICSCRNXUHBNEX-QHCPKHFHSA-N
MW602.69 g/mol
LogP3.85
Rot. Bonds13

About (2S)-2-[[2-(diethylamino)-5-[ethyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid

(2S)-2-[[2-(diethylamino)-5-[ethyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (PubChem CID 71613123) has the molecular formula C28H35FN6O6S and a molecular weight of 602.69 g/mol. Its IUPAC name is (2S)-2-[[2-(diethylamino)-5-[ethyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(diethylamino)-5-[ethyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
PubChem CID71613123
Molecular FormulaC28H35FN6O6S
Molecular Weight602.69 g/mol
Exact Mass602.23
IUPAC Name(2S)-2-[[2-(diethylamino)-5-[ethyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
SMILESCCN(CC)c1ncc(N(CC)S(=O)(=O)c2ccc(F)cc2)c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1
InChIInChI=1S/C28H35FN6O6S/c1-6-34(7-2)27-30-18-24(35(8-3)42(39,40)22-15-11-20(29)12-16-22)25(32-27)31-23(26(36)37)17-19-9-13-21(14-10-19)41-28(38)33(4)5/h9-16,18,23H,6-8,17H2,1-5H3,(H,36,37)(H,30,31,32)/t23-/m0/s1
InChIKeyVICSCRNXUHBNEX-QHCPKHFHSA-N
XLogP3.85
TPSA145.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.69
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[2-(diethylamino)-5-[ethyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(diethylamino)-5-[ethyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-(diethylamino)-5-[ethyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (CID 71613123) is (2S)-2-[[2-(diethylamino)-5-[ethyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(diethylamino)-5-[ethyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(diethylamino)-5-[ethyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is CCN(CC)c1ncc(N(CC)S(=O)(=O)c2ccc(F)cc2)c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1.
What is the InChIKey of (2S)-2-[[2-(diethylamino)-5-[ethyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The InChIKey is VICSCRNXUHBNEX-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H35FN6O6S/c1-6-34(7-2)27-30-18-24(35(8-3)42(39,40)22-15-11-20(29)12-16-22)25(32-27)31-23(26(36)37)17-19-9-13-21(14-10-19)41-28(38)33(4)5/h9-16,18,23H,6-8,17H2,1-5H3,(H,36,37)(H,30,31,32)/t23-/m0/s1.
What are the key properties of (2S)-2-[[2-(diethylamino)-5-[ethyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
(2S)-2-[[2-(diethylamino)-5-[ethyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid has a molecular weight of 602.69 g/mol, XLogP of 3.85, 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-[ethyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 71613123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).