8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyrido[2,3-d]pyrimidin-7-one

C29H36N8OS — CID 70934065

About 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyrido[2,3-d]pyrimidin-7-one

8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934065) has the molecular formula C29H36N8OS and a molecular weight of 544.73 g/mol. Its IUPAC name is 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 70934065
• Molecular Formula: C29H36N8OS
• Molecular Weight: 544.73 g/mol
• Exact Mass: 544.27
• IUPAC Name: 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCn1c(=O)c(-c2cnc(C3CCN(C)CC3)s2)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
• InChI: InChI=1S/C29H36N8OS/c1-4-37-26-21(17-24(28(37)38)25-19-30-27(39-25)20-9-11-34(2)12-10-20)18-31-29(33-26)32-22-5-7-23(8-6-22)36-15-13-35(3)14-16-36/h5-8,17-20H,4,9-16H2,1-3H3,(H,31,32,33)
• InChIKey: VKVXUIYNLWDBNY-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 82.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.73
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
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 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyrido[2,3-d]pyrimidin-7-one (CID 70934065) is 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2cnc(C3CCN(C)CC3)s2)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.

What is the InChIKey of 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is VKVXUIYNLWDBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8OS/c1-4-37-26-21(17-24(28(37)38)25-19-30-27(39-25)20-9-11-34(2)12-10-20)18-31-29(33-26)32-22-5-7-23(8-6-22)36-15-13-35(3)14-16-36/h5-8,17-20H,4,9-16H2,1-3H3,(H,31,32,33).

What are the key properties of 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyrido[2,3-d]pyrimidin-7-one?

8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 544.73 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).