2-(cyanomethyl)-4-[6-[(2,3-dimethylphenyl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

C28H37N7O3 — CID 175291195

About 2-(cyanomethyl)-4-[6-[(2,3-dimethylphenyl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

2-(cyanomethyl)-4-[6-[(2,3-dimethylphenyl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 175291195) has the molecular formula C28H37N7O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is 2-(cyanomethyl)-4-[6-[(2,3-dimethylphenyl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-(cyanomethyl)-4-[6-[(2,3-dimethylphenyl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• PubChem CID: 175291195
• Molecular Formula: C28H37N7O3
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.30
• IUPAC Name: 2-(cyanomethyl)-4-[6-[(2,3-dimethylphenyl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• SMILES: Cc1cccc(CN2Cc3nc(OCC4CCCN4C)nc(N4CCN(C(=O)O)C(CC#N)C4)c3C2)c1C
• InChI: InChI=1S/C28H37N7O3/c1-19-6-4-7-21(20(19)2)14-33-16-24-25(17-33)30-27(38-18-23-8-5-11-32(23)3)31-26(24)34-12-13-35(28(36)37)22(15-34)9-10-29/h4,6-7,22-23H,5,8-9,11-18H2,1-3H3,(H,36,37)
• InChIKey: WLPMSQOHBZJRCI-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 109.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-4-[6-[(2,3-dimethylphenyl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The IUPAC name of 2-(cyanomethyl)-4-[6-[(2,3-dimethylphenyl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 175291195) is 2-(cyanomethyl)-4-[6-[(2,3-dimethylphenyl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for 2-(cyanomethyl)-4-[6-[(2,3-dimethylphenyl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The canonical SMILES for 2-(cyanomethyl)-4-[6-[(2,3-dimethylphenyl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is Cc1cccc(CN2Cc3nc(OCC4CCCN4C)nc(N4CCN(C(=O)O)C(CC#N)C4)c3C2)c1C.

What is the InChIKey of 2-(cyanomethyl)-4-[6-[(2,3-dimethylphenyl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The InChIKey is WLPMSQOHBZJRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O3/c1-19-6-4-7-21(20(19)2)14-33-16-24-25(17-33)30-27(38-18-23-8-5-11-32(23)3)31-26(24)34-12-13-35(28(36)37)22(15-34)9-10-29/h4,6-7,22-23H,5,8-9,11-18H2,1-3H3,(H,36,37).

What are the key properties of 2-(cyanomethyl)-4-[6-[(2,3-dimethylphenyl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

2-(cyanomethyl)-4-[6-[(2,3-dimethylphenyl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 519.65 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyanomethyl)-4-[6-[(2,3-dimethylphenyl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175291195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).