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

C28H35ClN6O6S — CID 10326527

IUPAC2-[[5-[(4-chlorophenyl)sulfonyl-ethylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
SMILESCCN(CC)c1ncc(N(CC)S(=O)(=O)c2ccc(Cl)cc2)c(NC(Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1
InChIInChI=1S/C28H35ClN6O6S/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)
InChIKeyJFQOQTMEJYIBCP-UHFFFAOYSA-N
MW619.14 g/mol
LogP4.36
Rot. Bonds13

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

2-[[5-[(4-chlorophenyl)sulfonyl-ethylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (PubChem CID 10326527) has the molecular formula C28H35ClN6O6S and a molecular weight of 619.14 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenyl)sulfonyl-ethylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenyl)sulfonyl-ethylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
PubChem CID10326527
Molecular FormulaC28H35ClN6O6S
Molecular Weight619.14 g/mol
Exact Mass618.20
IUPAC Name2-[[5-[(4-chlorophenyl)sulfonyl-ethylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
SMILESCCN(CC)c1ncc(N(CC)S(=O)(=O)c2ccc(Cl)cc2)c(NC(Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1
InChIInChI=1S/C28H35ClN6O6S/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)
InChIKeyJFQOQTMEJYIBCP-UHFFFAOYSA-N
XLogP4.36
TPSA145.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.14
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenyl)sulfonyl-ethylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The IUPAC name of 2-[[5-[(4-chlorophenyl)sulfonyl-ethylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (CID 10326527) is 2-[[5-[(4-chlorophenyl)sulfonyl-ethylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.
What is the SMILES notation for 2-[[5-[(4-chlorophenyl)sulfonyl-ethylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The canonical SMILES for 2-[[5-[(4-chlorophenyl)sulfonyl-ethylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is CCN(CC)c1ncc(N(CC)S(=O)(=O)c2ccc(Cl)cc2)c(NC(Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1.
What is the InChIKey of 2-[[5-[(4-chlorophenyl)sulfonyl-ethylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The InChIKey is JFQOQTMEJYIBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN6O6S/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).
What are the key properties of 2-[[5-[(4-chlorophenyl)sulfonyl-ethylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
2-[[5-[(4-chlorophenyl)sulfonyl-ethylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid has a molecular weight of 619.14 g/mol, XLogP of 4.36, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenyl)sulfonyl-ethylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 10326527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).