[4-[[5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-ylpyrrolo[3,2-d]pyrimidin-7-yl]methyl]naphthalen-2-yl] 2,2-dimethylpropanoate

C34H43N5O3 — CID 174139348

About [4-[[5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-ylpyrrolo[3,2-d]pyrimidin-7-yl]methyl]naphthalen-2-yl] 2,2-dimethylpropanoate

[4-[[5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-ylpyrrolo[3,2-d]pyrimidin-7-yl]methyl]naphthalen-2-yl] 2,2-dimethylpropanoate (PubChem CID 174139348) has the molecular formula C34H43N5O3 and a molecular weight of 569.75 g/mol. Its IUPAC name is [4-[[5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-ylpyrrolo[3,2-d]pyrimidin-7-yl]methyl]naphthalen-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[[5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-ylpyrrolo[3,2-d]pyrimidin-7-yl]methyl]naphthalen-2-yl] 2,2-dimethylpropanoate
• PubChem CID: 174139348
• Molecular Formula: C34H43N5O3
• Molecular Weight: 569.75 g/mol
• Exact Mass: 569.34
• IUPAC Name: [4-[[5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-ylpyrrolo[3,2-d]pyrimidin-7-yl]methyl]naphthalen-2-yl] 2,2-dimethylpropanoate
• SMILES: CN1CCC[C@H]1COc1nc(N2CCCCC2)c2c(n1)c(Cc1cc(OC(=O)C(C)(C)C)cc3ccccc13)cn2C
• InChI: InChI=1S/C34H43N5O3/c1-34(2,3)32(40)42-27-19-23-12-7-8-14-28(23)24(20-27)18-25-21-38(5)30-29(25)35-33(41-22-26-13-11-15-37(26)4)36-31(30)39-16-9-6-10-17-39/h7-8,12,14,19-21,26H,6,9-11,13,15-18,22H2,1-5H3/t26-/m0/s1
• InChIKey: GETUXLWFQGACTA-SANMLTNESA-N
• XLogP: 6.13
• TPSA: 72.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.75
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-ylpyrrolo[3,2-d]pyrimidin-7-yl]methyl]naphthalen-2-yl] 2,2-dimethylpropanoate?

The IUPAC name of [4-[[5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-ylpyrrolo[3,2-d]pyrimidin-7-yl]methyl]naphthalen-2-yl] 2,2-dimethylpropanoate (CID 174139348) is [4-[[5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-ylpyrrolo[3,2-d]pyrimidin-7-yl]methyl]naphthalen-2-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[[5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-ylpyrrolo[3,2-d]pyrimidin-7-yl]methyl]naphthalen-2-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [4-[[5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-ylpyrrolo[3,2-d]pyrimidin-7-yl]methyl]naphthalen-2-yl] 2,2-dimethylpropanoate is CN1CCC[C@H]1COc1nc(N2CCCCC2)c2c(n1)c(Cc1cc(OC(=O)C(C)(C)C)cc3ccccc13)cn2C.

What is the InChIKey of [4-[[5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-ylpyrrolo[3,2-d]pyrimidin-7-yl]methyl]naphthalen-2-yl] 2,2-dimethylpropanoate?

The InChIKey is GETUXLWFQGACTA-SANMLTNESA-N. The full InChI is InChI=1S/C34H43N5O3/c1-34(2,3)32(40)42-27-19-23-12-7-8-14-28(23)24(20-27)18-25-21-38(5)30-29(25)35-33(41-22-26-13-11-15-37(26)4)36-31(30)39-16-9-6-10-17-39/h7-8,12,14,19-21,26H,6,9-11,13,15-18,22H2,1-5H3/t26-/m0/s1.

What are the key properties of [4-[[5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-ylpyrrolo[3,2-d]pyrimidin-7-yl]methyl]naphthalen-2-yl] 2,2-dimethylpropanoate?

[4-[[5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-ylpyrrolo[3,2-d]pyrimidin-7-yl]methyl]naphthalen-2-yl] 2,2-dimethylpropanoate has a molecular weight of 569.75 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-ylpyrrolo[3,2-d]pyrimidin-7-yl]methyl]naphthalen-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174139348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).