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

C34H38ClN7O3 — CID 165119349

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

tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 165119349) has the molecular formula C34H38ClN7O3 and a molecular weight of 628.18 g/mol. Its IUPAC name is tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
• PubChem CID: 165119349
• Molecular Formula: C34H38ClN7O3
• Molecular Weight: 628.18 g/mol
• Exact Mass: 627.27
• IUPAC Name: tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
• SMILES: CN1CCCC1COc1nc(N2CCN(C(=O)OC(C)(C)C)C(CC#N)C2)c2ncc(-c3cccc4cccc(Cl)c34)cc2n1
• InChI: InChI=1S/C34H38ClN7O3/c1-34(2,3)45-33(43)42-17-16-41(20-24(42)13-14-36)31-30-28(38-32(39-31)44-21-25-10-7-15-40(25)4)18-23(19-37-30)26-11-5-8-22-9-6-12-27(35)29(22)26/h5-6,8-9,11-12,18-19,24-25H,7,10,13,15-17,20-21H2,1-4H3
• InChIKey: FTCRMKKNMSYQTN-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 107.71 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• 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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (CID 165119349) is tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is CN1CCCC1COc1nc(N2CCN(C(=O)OC(C)(C)C)C(CC#N)C2)c2ncc(-c3cccc4cccc(Cl)c34)cc2n1.

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

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

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

tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[(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, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 165119349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).