ethyl 3-[[2-phenyl-6-[[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]carbamoyl]pyrimidin-4-yl]amino]propanoate

C28H24N6O3S — CID 58101445

IUPACethyl 3-[[2-phenyl-6-[[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]carbamoyl]pyrimidin-4-yl]amino]propanoate
SMILESCCOC(=O)CCNc1cc(C(=O)Nc2ccccc2-c2nc3cccnc3s2)nc(-c2ccccc2)n1
InChIInChI=1S/C28H24N6O3S/c1-2-37-24(35)14-16-29-23-17-22(31-25(34-23)18-9-4-3-5-10-18)26(36)32-20-12-7-6-11-19(20)27-33-21-13-8-15-30-28(21)38-27/h3-13,15,17H,2,14,16H2,1H3,(H,32,36)(H,29,31,34)
InChIKeyNQCIEYJYYUNRJJ-UHFFFAOYSA-N
MW524.61 g/mol
LogP5.43
Rot. Bonds9

About ethyl 3-[[2-phenyl-6-[[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]carbamoyl]pyrimidin-4-yl]amino]propanoate

ethyl 3-[[2-phenyl-6-[[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]carbamoyl]pyrimidin-4-yl]amino]propanoate (PubChem CID 58101445) has the molecular formula C28H24N6O3S and a molecular weight of 524.61 g/mol. Its IUPAC name is ethyl 3-[[2-phenyl-6-[[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]carbamoyl]pyrimidin-4-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-phenyl-6-[[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]carbamoyl]pyrimidin-4-yl]amino]propanoate
PubChem CID58101445
Molecular FormulaC28H24N6O3S
Molecular Weight524.61 g/mol
Exact Mass524.16
IUPAC Nameethyl 3-[[2-phenyl-6-[[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]carbamoyl]pyrimidin-4-yl]amino]propanoate
SMILESCCOC(=O)CCNc1cc(C(=O)Nc2ccccc2-c2nc3cccnc3s2)nc(-c2ccccc2)n1
InChIInChI=1S/C28H24N6O3S/c1-2-37-24(35)14-16-29-23-17-22(31-25(34-23)18-9-4-3-5-10-18)26(36)32-20-12-7-6-11-19(20)27-33-21-13-8-15-30-28(21)38-27/h3-13,15,17H,2,14,16H2,1H3,(H,32,36)(H,29,31,34)
InChIKeyNQCIEYJYYUNRJJ-UHFFFAOYSA-N
XLogP5.43
TPSA118.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-phenyl-6-[[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]carbamoyl]pyrimidin-4-yl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-phenyl-6-[[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]carbamoyl]pyrimidin-4-yl]amino]propanoate (CID 58101445) is ethyl 3-[[2-phenyl-6-[[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]carbamoyl]pyrimidin-4-yl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-phenyl-6-[[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]carbamoyl]pyrimidin-4-yl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-phenyl-6-[[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]carbamoyl]pyrimidin-4-yl]amino]propanoate is CCOC(=O)CCNc1cc(C(=O)Nc2ccccc2-c2nc3cccnc3s2)nc(-c2ccccc2)n1.
What is the InChIKey of ethyl 3-[[2-phenyl-6-[[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]carbamoyl]pyrimidin-4-yl]amino]propanoate?
The InChIKey is NQCIEYJYYUNRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O3S/c1-2-37-24(35)14-16-29-23-17-22(31-25(34-23)18-9-4-3-5-10-18)26(36)32-20-12-7-6-11-19(20)27-33-21-13-8-15-30-28(21)38-27/h3-13,15,17H,2,14,16H2,1H3,(H,32,36)(H,29,31,34).
What are the key properties of ethyl 3-[[2-phenyl-6-[[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]carbamoyl]pyrimidin-4-yl]amino]propanoate?
ethyl 3-[[2-phenyl-6-[[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]carbamoyl]pyrimidin-4-yl]amino]propanoate has a molecular weight of 524.61 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-phenyl-6-[[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]carbamoyl]pyrimidin-4-yl]amino]propanoate is sourced from PubChem (CID 58101445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).