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

C35H50N8O2Si — CID 171546226

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

1-(3-methyloxolan-3-yl)-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea (PubChem CID 171546226) has the molecular formula C35H50N8O2Si and a molecular weight of 642.93 g/mol. Its IUPAC name is 1-(3-methyloxolan-3-yl)-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea.

Molecular Properties

• Compound Name: 1-(3-methyloxolan-3-yl)-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea
• PubChem CID: 171546226
• Molecular Formula: C35H50N8O2Si
• Molecular Weight: 642.93 g/mol
• Exact Mass: 642.38
• IUPAC Name: 1-(3-methyloxolan-3-yl)-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea
• SMILES: CC(C)[Si](C#Cc1cc(NC(=O)NC2(C)CCOC2)nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12)(C(C)C)C(C)C
• InChI: InChI=1S/C35H50N8O2Si/c1-24(2)46(25(3)4,26(5)6)20-13-27-21-31(39-34(44)41-35(7)14-19-45-23-35)38-32-30(27)22-36-33(40-32)37-28-9-11-29(12-10-28)43-17-15-42(8)16-18-43/h9-12,21-22,24-26H,14-19,23H2,1-8H3,(H3,36,37,38,39,40,41,44)
• InChIKey: WLUOYKKFISJBQP-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 107.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.93
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 1-(3-methyloxolan-3-yl)-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea (CID 171546226) is 1-(3-methyloxolan-3-yl)-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea.

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

The canonical SMILES for 1-(3-methyloxolan-3-yl)-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea is CC(C)[Si](C#Cc1cc(NC(=O)NC2(C)CCOC2)nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12)(C(C)C)C(C)C.

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

The InChIKey is WLUOYKKFISJBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N8O2Si/c1-24(2)46(25(3)4,26(5)6)20-13-27-21-31(39-34(44)41-35(7)14-19-45-23-35)38-32-30(27)22-36-33(40-32)37-28-9-11-29(12-10-28)43-17-15-42(8)16-18-43/h9-12,21-22,24-26H,14-19,23H2,1-8H3,(H3,36,37,38,39,40,41,44).

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

1-(3-methyloxolan-3-yl)-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea has a molecular weight of 642.93 g/mol, XLogP of 6.39, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methyloxolan-3-yl)-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea is sourced from PubChem (CID 171546226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).