6-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-[4-(3,3-dimethylpiperazin-1-yl)anilino]-8-ethylpyrido[2,3-d]pyrimidin-7-one

C30H31ClN8O2 — CID 89474031

About 6-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-[4-(3,3-dimethylpiperazin-1-yl)anilino]-8-ethylpyrido[2,3-d]pyrimidin-7-one

6-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-[4-(3,3-dimethylpiperazin-1-yl)anilino]-8-ethylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 89474031) has the molecular formula C30H31ClN8O2 and a molecular weight of 571.09 g/mol. Its IUPAC name is 6-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-[4-(3,3-dimethylpiperazin-1-yl)anilino]-8-ethylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-[4-(3,3-dimethylpiperazin-1-yl)anilino]-8-ethylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 89474031
• Molecular Formula: C30H31ClN8O2
• Molecular Weight: 571.09 g/mol
• Exact Mass: 570.23
• IUPAC Name: 6-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-[4-(3,3-dimethylpiperazin-1-yl)anilino]-8-ethylpyrido[2,3-d]pyrimidin-7-one
• SMILES: CCn1c(=O)c(-c2ccc(-c3noc(C)n3)cc2Cl)cc2cnc(Nc3ccc(N4CCNC(C)(C)C4)cc3)nc21
• InChI: InChI=1S/C30H31ClN8O2/c1-5-39-27-20(14-24(28(39)40)23-11-6-19(15-25(23)31)26-34-18(2)41-37-26)16-32-29(36-27)35-21-7-9-22(10-8-21)38-13-12-33-30(3,4)17-38/h6-11,14-16,33H,5,12-13,17H2,1-4H3,(H,32,35,36)
• InChIKey: CQNMBBYPHMGVIK-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 114.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.09
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-[4-(3,3-dimethylpiperazin-1-yl)anilino]-8-ethylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-[4-(3,3-dimethylpiperazin-1-yl)anilino]-8-ethylpyrido[2,3-d]pyrimidin-7-one (CID 89474031) is 6-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-[4-(3,3-dimethylpiperazin-1-yl)anilino]-8-ethylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-[4-(3,3-dimethylpiperazin-1-yl)anilino]-8-ethylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-[4-(3,3-dimethylpiperazin-1-yl)anilino]-8-ethylpyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(-c3noc(C)n3)cc2Cl)cc2cnc(Nc3ccc(N4CCNC(C)(C)C4)cc3)nc21.

What is the InChIKey of 6-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-[4-(3,3-dimethylpiperazin-1-yl)anilino]-8-ethylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is CQNMBBYPHMGVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN8O2/c1-5-39-27-20(14-24(28(39)40)23-11-6-19(15-25(23)31)26-34-18(2)41-37-26)16-32-29(36-27)35-21-7-9-22(10-8-21)38-13-12-33-30(3,4)17-38/h6-11,14-16,33H,5,12-13,17H2,1-4H3,(H,32,35,36).

What are the key properties of 6-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-[4-(3,3-dimethylpiperazin-1-yl)anilino]-8-ethylpyrido[2,3-d]pyrimidin-7-one?

6-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-[4-(3,3-dimethylpiperazin-1-yl)anilino]-8-ethylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 571.09 g/mol, XLogP of 5.42, 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-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-[4-(3,3-dimethylpiperazin-1-yl)anilino]-8-ethylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 89474031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).