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

C29H38N8OS — CID 123648115

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

8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(1-methyl-4-piperidin-4-yl-4H-1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 123648115) has the molecular formula C29H38N8OS and a molecular weight of 546.75 g/mol. Its IUPAC name is 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(1-methyl-4-piperidin-4-yl-4H-1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(1-methyl-4-piperidin-4-yl-4H-1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 123648115
• Molecular Formula: C29H38N8OS
• Molecular Weight: 546.75 g/mol
• Exact Mass: 546.29
• IUPAC Name: 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(1-methyl-4-piperidin-4-yl-4H-1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCn1c(=O)c(C2=NC(C3CCNCC3)C=S2C)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
• InChI: InChI=1S/C29H38N8OS/c1-4-37-26-21(17-24(28(37)38)27-33-25(19-39(27)3)20-9-11-30-12-10-20)18-31-29(34-26)32-22-5-7-23(8-6-22)36-15-13-35(2)14-16-36/h5-8,17-20,25,30H,4,9-16H2,1-3H3,(H,31,32,34)
• InChIKey: JJLGFBBMDNOMNT-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 90.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.75
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(1-methyl-4-piperidin-4-yl-4H-1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(1-methyl-4-piperidin-4-yl-4H-1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one (CID 123648115) is 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(1-methyl-4-piperidin-4-yl-4H-1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one.

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

The canonical SMILES for 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(1-methyl-4-piperidin-4-yl-4H-1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(C2=NC(C3CCNCC3)C=S2C)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.

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

The InChIKey is JJLGFBBMDNOMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8OS/c1-4-37-26-21(17-24(28(37)38)27-33-25(19-39(27)3)20-9-11-30-12-10-20)18-31-29(34-26)32-22-5-7-23(8-6-22)36-15-13-35(2)14-16-36/h5-8,17-20,25,30H,4,9-16H2,1-3H3,(H,31,32,34).

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

8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(1-methyl-4-piperidin-4-yl-4H-1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 546.75 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(1-methyl-4-piperidin-4-yl-4H-1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 123648115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).