(2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-1-en-2-ylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid

C31H37FN6O6S — CID 143121164

IUPAC(2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-1-en-2-ylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
SMILESC=C(C)N(c1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)O)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C31H37FN6O6S/c1-5-36(6-2)30-33-20-27(38(21(3)4)45(42,43)25-15-11-23(32)12-16-25)28(35-30)34-26(29(39)40)19-22-9-13-24(14-10-22)44-31(41)37-17-7-8-18-37/h9-16,20,26H,3,5-8,17-19H2,1-2,4H3,(H,39,40)(H,33,34,35)/t26-/m0/s1
InChIKeyWYBYOSNGBVYTGT-SANMLTNESA-N
MW640.74 g/mol
LogP4.89
Rot. Bonds13

About (2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-1-en-2-ylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid

(2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-1-en-2-ylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (PubChem CID 143121164) has the molecular formula C31H37FN6O6S and a molecular weight of 640.74 g/mol. Its IUPAC name is (2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-1-en-2-ylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-1-en-2-ylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
PubChem CID143121164
Molecular FormulaC31H37FN6O6S
Molecular Weight640.74 g/mol
Exact Mass640.25
IUPAC Name(2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-1-en-2-ylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
SMILESC=C(C)N(c1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)O)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C31H37FN6O6S/c1-5-36(6-2)30-33-20-27(38(21(3)4)45(42,43)25-15-11-23(32)12-16-25)28(35-30)34-26(29(39)40)19-22-9-13-24(14-10-22)44-31(41)37-17-7-8-18-37/h9-16,20,26H,3,5-8,17-19H2,1-2,4H3,(H,39,40)(H,33,34,35)/t26-/m0/s1
InChIKeyWYBYOSNGBVYTGT-SANMLTNESA-N
XLogP4.89
TPSA145.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.74
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-1-en-2-ylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)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-[(4-fluorophenyl)sulfonyl-prop-1-en-2-ylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-1-en-2-ylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (CID 143121164) is (2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-1-en-2-ylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-1-en-2-ylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-1-en-2-ylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is C=C(C)N(c1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)O)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-1-en-2-ylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The InChIKey is WYBYOSNGBVYTGT-SANMLTNESA-N. The full InChI is InChI=1S/C31H37FN6O6S/c1-5-36(6-2)30-33-20-27(38(21(3)4)45(42,43)25-15-11-23(32)12-16-25)28(35-30)34-26(29(39)40)19-22-9-13-24(14-10-22)44-31(41)37-17-7-8-18-37/h9-16,20,26H,3,5-8,17-19H2,1-2,4H3,(H,39,40)(H,33,34,35)/t26-/m0/s1.
What are the key properties of (2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-1-en-2-ylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
(2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-1-en-2-ylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid has a molecular weight of 640.74 g/mol, XLogP of 4.89, 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-[(4-fluorophenyl)sulfonyl-prop-1-en-2-ylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is sourced from PubChem (CID 143121164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).