6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C30H29ClN8O2S — CID 90210746

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

6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 90210746) has the molecular formula C30H29ClN8O2S and a molecular weight of 601.14 g/mol. Its IUPAC name is 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 90210746
• Molecular Formula: C30H29ClN8O2S
• Molecular Weight: 601.14 g/mol
• Exact Mass: 600.18
• IUPAC Name: 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CSN(C)CCn1c(=O)c(-c2ccc(-c3nnco3)cc2Cl)cc2cnc(Nc3ccc(C4=CCNCC4)cc3)nc21
• InChI: InChI=1S/C30H29ClN8O2S/c1-38(42-2)13-14-39-27-22(15-25(29(39)40)24-8-5-21(16-26(24)31)28-37-34-18-41-28)17-33-30(36-27)35-23-6-3-19(4-7-23)20-9-11-32-12-10-20/h3-9,15-18,32H,10-14H2,1-2H3,(H,33,35,36)
• InChIKey: SUXSNQWBAKOXKV-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 114.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	601.14
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 90210746) is 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]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-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CSN(C)CCn1c(=O)c(-c2ccc(-c3nnco3)cc2Cl)cc2cnc(Nc3ccc(C4=CCNCC4)cc3)nc21.

What is the InChIKey of 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is SUXSNQWBAKOXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN8O2S/c1-38(42-2)13-14-39-27-22(15-25(29(39)40)24-8-5-21(16-26(24)31)28-37-34-18-41-28)17-33-30(36-27)35-23-6-3-19(4-7-23)20-9-11-32-12-10-20/h3-9,15-18,32H,10-14H2,1-2H3,(H,33,35,36).

What are the key properties of 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 601.14 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 90210746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).