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

C29H34F2N6O6S — CID 10461698

IUPAC(2S)-2-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
SMILESCCN(CC)c1ncc(N(C)S(=O)(=O)c2ccc(F)cc2F)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIInChI=1S/C29H34F2N6O6S/c1-4-36(5-2)28-32-18-24(35(3)44(41,42)25-13-10-20(30)17-22(25)31)26(34-28)33-23(27(38)39)16-19-8-11-21(12-9-19)43-29(40)37-14-6-7-15-37/h8-13,17-18,23H,4-7,14-16H2,1-3H3,(H,38,39)(H,32,33,34)/t23-/m0/s1
InChIKeyGYABJXLNGICIQV-QHCPKHFHSA-N
MW632.69 g/mol
LogP4.13
Rot. Bonds12

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

(2S)-2-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (PubChem CID 10461698) has the molecular formula C29H34F2N6O6S and a molecular weight of 632.69 g/mol. Its IUPAC name is (2S)-2-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-methylamino]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-methylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
PubChem CID10461698
Molecular FormulaC29H34F2N6O6S
Molecular Weight632.69 g/mol
Exact Mass632.22
IUPAC Name(2S)-2-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
SMILESCCN(CC)c1ncc(N(C)S(=O)(=O)c2ccc(F)cc2F)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIInChI=1S/C29H34F2N6O6S/c1-4-36(5-2)28-32-18-24(35(3)44(41,42)25-13-10-20(30)17-22(25)31)26(34-28)33-23(27(38)39)16-19-8-11-21(12-9-19)43-29(40)37-14-6-7-15-37/h8-13,17-18,23H,4-7,14-16H2,1-3H3,(H,38,39)(H,32,33,34)/t23-/m0/s1
InChIKeyGYABJXLNGICIQV-QHCPKHFHSA-N
XLogP4.13
TPSA145.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.69
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-methylamino]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-methylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (CID 10461698) is (2S)-2-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-methylamino]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-methylamino]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-methylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is CCN(CC)c1ncc(N(C)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-methylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The InChIKey is GYABJXLNGICIQV-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H34F2N6O6S/c1-4-36(5-2)28-32-18-24(35(3)44(41,42)25-13-10-20(30)17-22(25)31)26(34-28)33-23(27(38)39)16-19-8-11-21(12-9-19)43-29(40)37-14-6-7-15-37/h8-13,17-18,23H,4-7,14-16H2,1-3H3,(H,38,39)(H,32,33,34)/t23-/m0/s1.
What are the key properties of (2S)-2-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
(2S)-2-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid has a molecular weight of 632.69 g/mol, XLogP of 4.13, 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-[(2,4-difluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is sourced from PubChem (CID 10461698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).