N-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxamide

C34H48N8OSi — CID 171546237

About N-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxamide

N-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxamide (PubChem CID 171546237) has the molecular formula C34H48N8OSi and a molecular weight of 612.90 g/mol. Its IUPAC name is N-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxamide
• PubChem CID: 171546237
• Molecular Formula: C34H48N8OSi
• Molecular Weight: 612.90 g/mol
• Exact Mass: 612.37
• IUPAC Name: N-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxamide
• SMILES: CC(C)[Si](C#Cc1cc(NC(=O)N2CCCC2)nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12)(C(C)C)C(C)C
• InChI: InChI=1S/C34H48N8OSi/c1-24(2)44(25(3)4,26(5)6)21-14-27-22-31(38-34(43)42-15-8-9-16-42)37-32-30(27)23-35-33(39-32)36-28-10-12-29(13-11-28)41-19-17-40(7)18-20-41/h10-13,22-26H,8-9,15-20H2,1-7H3,(H2,35,36,37,38,39,43)
• InChIKey: UKBKPRTVBJTTPY-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 89.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.90
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 N-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxamide?

The IUPAC name of N-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxamide (CID 171546237) is N-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxamide.

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

The canonical SMILES for N-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxamide is CC(C)[Si](C#Cc1cc(NC(=O)N2CCCC2)nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12)(C(C)C)C(C)C.

What is the InChIKey of N-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxamide?

The InChIKey is UKBKPRTVBJTTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N8OSi/c1-24(2)44(25(3)4,26(5)6)21-14-27-22-31(38-34(43)42-15-8-9-16-42)37-32-30(27)23-35-33(39-32)36-28-10-12-29(13-11-28)41-19-17-40(7)18-20-41/h10-13,22-26H,8-9,15-20H2,1-7H3,(H2,35,36,37,38,39,43).

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

N-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxamide has a molecular weight of 612.90 g/mol, XLogP of 6.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 171546237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).