butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

C34H38ClN7O3 — CID 175791067

About butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 175791067) has the molecular formula C34H38ClN7O3 and a molecular weight of 628.18 g/mol. Its IUPAC name is butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
• PubChem CID: 175791067
• Molecular Formula: C34H38ClN7O3
• Molecular Weight: 628.18 g/mol
• Exact Mass: 627.27
• IUPAC Name: butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4cccc5cccc(Cl)c45)cnc23)C[C@@H]1CC#N
• InChI: InChI=1S/C34H38ClN7O3/c1-3-4-18-44-34(43)42-17-16-41(21-25(42)13-14-36)32-31-29(38-33(39-32)45-22-26-10-7-15-40(26)2)19-24(20-37-31)27-11-5-8-23-9-6-12-28(35)30(23)27/h5-6,8-9,11-12,19-20,25-26H,3-4,7,10,13,15-18,21-22H2,1-2H3/t25-,26-/m0/s1
• InChIKey: AVBWRWLHNRBIJW-UIOOFZCWSA-N
• XLogP: 6.31
• TPSA: 107.71 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.18
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The IUPAC name of butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (CID 175791067) is butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

What is the SMILES notation for butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The canonical SMILES for butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is CCCCOC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4cccc5cccc(Cl)c45)cnc23)C[C@@H]1CC#N.

What is the InChIKey of butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The InChIKey is AVBWRWLHNRBIJW-UIOOFZCWSA-N. The full InChI is InChI=1S/C34H38ClN7O3/c1-3-4-18-44-34(43)42-17-16-41(21-25(42)13-14-36)32-31-29(38-33(39-32)45-22-26-10-7-15-40(26)2)19-24(20-37-31)27-11-5-8-23-9-6-12-28(35)30(23)27/h5-6,8-9,11-12,19-20,25-26H,3-4,7,10,13,15-18,21-22H2,1-2H3/t25-,26-/m0/s1.

What are the key properties of butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 628.18 g/mol, XLogP of 6.31, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 175791067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).