benzyl (2S)-2-(cyanomethyl)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

C48H56FN7O3Si — CID 170939602

About benzyl (2S)-2-(cyanomethyl)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

benzyl (2S)-2-(cyanomethyl)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 170939602) has the molecular formula C48H56FN7O3Si and a molecular weight of 826.11 g/mol. Its IUPAC name is benzyl (2S)-2-(cyanomethyl)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-2-(cyanomethyl)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 170939602
• Molecular Formula: C48H56FN7O3Si
• Molecular Weight: 826.11 g/mol
• Exact Mass: 825.42
• IUPAC Name: benzyl (2S)-2-(cyanomethyl)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: CC(C)[Si](C#Cc1cccc2cccc(-c3ncc4c(N5CCN(C(=O)OCc6ccccc6)[C@@H](CC#N)C5)nc(OC[C@@H]5CCCN5C)nc4c3F)c12)(C(C)C)C(C)C
• InChI: InChI=1S/C48H56FN7O3Si/c1-32(2)60(33(3)4,34(5)6)27-22-37-17-11-16-36-18-12-20-40(42(36)37)44-43(49)45-41(28-51-44)46(53-47(52-45)58-31-39-19-13-24-54(39)7)55-25-26-56(38(29-55)21-23-50)48(57)59-30-35-14-9-8-10-15-35/h8-12,14-18,20,28,32-34,38-39H,13,19,21,24-26,29-31H2,1-7H3/t38-,39-/m0/s1
• InChIKey: JEHMWPDJYUFEGE-YDAXCOIMSA-N
• XLogP: 9.77
• TPSA: 107.71 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.11
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 170939602) is benzyl (2S)-2-(cyanomethyl)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl (2S)-2-(cyanomethyl)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for benzyl (2S)-2-(cyanomethyl)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)[Si](C#Cc1cccc2cccc(-c3ncc4c(N5CCN(C(=O)OCc6ccccc6)[C@@H](CC#N)C5)nc(OC[C@@H]5CCCN5C)nc4c3F)c12)(C(C)C)C(C)C.

What is the InChIKey of benzyl (2S)-2-(cyanomethyl)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is JEHMWPDJYUFEGE-YDAXCOIMSA-N. The full InChI is InChI=1S/C48H56FN7O3Si/c1-32(2)60(33(3)4,34(5)6)27-22-37-17-11-16-36-18-12-20-40(42(36)37)44-43(49)45-41(28-51-44)46(53-47(52-45)58-31-39-19-13-24-54(39)7)55-25-26-56(38(29-55)21-23-50)48(57)59-30-35-14-9-8-10-15-35/h8-12,14-18,20,28,32-34,38-39H,13,19,21,24-26,29-31H2,1-7H3/t38-,39-/m0/s1.

What are the key properties of benzyl (2S)-2-(cyanomethyl)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?

benzyl (2S)-2-(cyanomethyl)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 826.11 g/mol, XLogP of 9.77, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-(cyanomethyl)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 170939602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).