2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methylpyrazol-3-yl)methyl]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one

C34H46N8OSi — CID 171547179

About 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methylpyrazol-3-yl)methyl]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one

2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methylpyrazol-3-yl)methyl]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 171547179) has the molecular formula C34H46N8OSi and a molecular weight of 610.88 g/mol. Its IUPAC name is 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methylpyrazol-3-yl)methyl]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methylpyrazol-3-yl)methyl]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 171547179
• Molecular Formula: C34H46N8OSi
• Molecular Weight: 610.88 g/mol
• Exact Mass: 610.36
• IUPAC Name: 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methylpyrazol-3-yl)methyl]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC(C)[Si](C#Cc1cc(=O)n(Cc2ccn(C)n2)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12)(C(C)C)C(C)C
• InChI: InChI=1S/C34H46N8OSi/c1-24(2)44(25(3)4,26(5)6)20-14-27-21-32(43)42(23-29-13-15-40(8)38-29)33-31(27)22-35-34(37-33)36-28-9-11-30(12-10-28)41-18-16-39(7)17-19-41/h9-13,15,21-22,24-26H,16-19,23H2,1-8H3,(H,35,36,37)
• InChIKey: LLFJUWIDMRJITO-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 84.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.88
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methylpyrazol-3-yl)methyl]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methylpyrazol-3-yl)methyl]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one (CID 171547179) is 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methylpyrazol-3-yl)methyl]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methylpyrazol-3-yl)methyl]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methylpyrazol-3-yl)methyl]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one is CC(C)[Si](C#Cc1cc(=O)n(Cc2ccn(C)n2)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12)(C(C)C)C(C)C.

What is the InChIKey of 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methylpyrazol-3-yl)methyl]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is LLFJUWIDMRJITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N8OSi/c1-24(2)44(25(3)4,26(5)6)20-14-27-21-32(43)42(23-29-13-15-40(8)38-29)33-31(27)22-35-34(37-33)36-28-9-11-30(12-10-28)41-18-16-39(7)17-19-41/h9-13,15,21-22,24-26H,16-19,23H2,1-8H3,(H,35,36,37).

What are the key properties of 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methylpyrazol-3-yl)methyl]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one?

2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methylpyrazol-3-yl)methyl]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 610.88 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methylpyrazol-3-yl)methyl]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 171547179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).