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

C28H27ClN8O2 — CID 51354529

IUPAC6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-ethyl-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3nnco3)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(C)c3)nc21
InChIInChI=1S/C28H27ClN8O2/c1-3-37-25-19(13-22(27(37)38)21-6-4-18(14-23(21)29)26-35-32-16-39-26)15-31-28(34-25)33-20-5-7-24(17(2)12-20)36-10-8-30-9-11-36/h4-7,12-16,30H,3,8-11H2,1-2H3,(H,31,33,34)
InChIKeyRAILUBRAGUWVHX-UHFFFAOYSA-N
MW543.03 g/mol
LogP4.64
Rot. Bonds6

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

6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-ethyl-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 51354529) has the molecular formula C28H27ClN8O2 and a molecular weight of 543.03 g/mol. Its IUPAC name is 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-ethyl-2-(3-methyl-4-piperazin-1-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-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID51354529
Molecular FormulaC28H27ClN8O2
Molecular Weight543.03 g/mol
Exact Mass542.19
IUPAC Name6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-ethyl-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3nnco3)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(C)c3)nc21
InChIInChI=1S/C28H27ClN8O2/c1-3-37-25-19(13-22(27(37)38)21-6-4-18(14-23(21)29)26-35-32-16-39-26)15-31-28(34-25)33-20-5-7-24(17(2)12-20)36-10-8-30-9-11-36/h4-7,12-16,30H,3,8-11H2,1-2H3,(H,31,33,34)
InChIKeyRAILUBRAGUWVHX-UHFFFAOYSA-N
XLogP4.64
TPSA114.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.03
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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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-(3-methyl-4-piperazin-1-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-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 51354529) is 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-ethyl-2-(3-methyl-4-piperazin-1-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-(3-methyl-4-piperazin-1-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-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(-c3nnco3)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(C)c3)nc21.
What is the InChIKey of 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-ethyl-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is RAILUBRAGUWVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN8O2/c1-3-37-25-19(13-22(27(37)38)21-6-4-18(14-23(21)29)26-35-32-16-39-26)15-31-28(34-25)33-20-5-7-24(17(2)12-20)36-10-8-30-9-11-36/h4-7,12-16,30H,3,8-11H2,1-2H3,(H,31,33,34).
What are the key properties of 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-ethyl-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-ethyl-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 543.03 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 10 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-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 51354529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).