6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-ethyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one

C28H26ClN7O2 — CID 51354239

IUPAC6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-ethyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3nnco3)cc2Cl)cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc21
InChIInChI=1S/C28H26ClN7O2/c1-2-36-25-20(13-23(27(36)37)22-8-5-19(14-24(22)29)26-35-32-16-38-26)15-31-28(34-25)33-21-6-3-17(4-7-21)18-9-11-30-12-10-18/h3-8,13-16,18,30H,2,9-12H2,1H3,(H,31,33,34)
InChIKeyRCCJBYGPRKBELI-UHFFFAOYSA-N
MW528.02 g/mol
LogP5.39
Rot. Bonds6

About 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-ethyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one

6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-ethyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 51354239) has the molecular formula C28H26ClN7O2 and a molecular weight of 528.02 g/mol. Its IUPAC name is 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-ethyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-ethyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID51354239
Molecular FormulaC28H26ClN7O2
Molecular Weight528.02 g/mol
Exact Mass527.18
IUPAC Name6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-ethyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3nnco3)cc2Cl)cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc21
InChIInChI=1S/C28H26ClN7O2/c1-2-36-25-20(13-23(27(36)37)22-8-5-19(14-24(22)29)26-35-32-16-38-26)15-31-28(34-25)33-21-6-3-17(4-7-21)18-9-11-30-12-10-18/h3-8,13-16,18,30H,2,9-12H2,1H3,(H,31,33,34)
InChIKeyRCCJBYGPRKBELI-UHFFFAOYSA-N
XLogP5.39
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.02
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-ethyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-ethyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 51354239) is 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-ethyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-ethyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-ethyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(-c3nnco3)cc2Cl)cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc21.
What is the InChIKey of 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-ethyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is RCCJBYGPRKBELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN7O2/c1-2-36-25-20(13-23(27(36)37)22-8-5-19(14-24(22)29)26-35-32-16-38-26)15-31-28(34-25)33-21-6-3-17(4-7-21)18-9-11-30-12-10-18/h3-8,13-16,18,30H,2,9-12H2,1H3,(H,31,33,34).
What are the key properties of 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-ethyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-ethyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 528.02 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-ethyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 51354239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).