(2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-2-carbonitrile

C26H33N7O — CID 166746383

About (2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-2-carbonitrile

(2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-2-carbonitrile (PubChem CID 166746383) has the molecular formula C26H33N7O and a molecular weight of 459.60 g/mol. Its IUPAC name is (2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-2-carbonitrile.

Molecular Properties

• Compound Name: (2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-2-carbonitrile
• PubChem CID: 166746383
• Molecular Formula: C26H33N7O
• Molecular Weight: 459.60 g/mol
• Exact Mass: 459.27
• IUPAC Name: (2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-2-carbonitrile
• SMILES: CN1CCCC1COc1nc2c(c(N3CCN[C@@H](C#N)C3)n1)CN(C1CCc3ccccc31)C2
• InChI: InChI=1S/C26H33N7O/c1-31-11-4-6-20(31)17-34-26-29-23-16-33(24-9-8-18-5-2-3-7-21(18)24)15-22(23)25(30-26)32-12-10-28-19(13-27)14-32/h2-3,5,7,19-20,24,28H,4,6,8-12,14-17H2,1H3/t19-,20?,24?/m0/s1
• InChIKey: ZXOIHFJVIWZAST-HDJSMCDHSA-N
• XLogP: 2.25
• TPSA: 80.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.60
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-2-carbonitrile?

The IUPAC name of (2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-2-carbonitrile (CID 166746383) is (2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-2-carbonitrile.

What is the SMILES notation for (2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-2-carbonitrile?

The canonical SMILES for (2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-2-carbonitrile is CN1CCCC1COc1nc2c(c(N3CCN[C@@H](C#N)C3)n1)CN(C1CCc3ccccc31)C2.

What is the InChIKey of (2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-2-carbonitrile?

The InChIKey is ZXOIHFJVIWZAST-HDJSMCDHSA-N. The full InChI is InChI=1S/C26H33N7O/c1-31-11-4-6-20(31)17-34-26-29-23-16-33(24-9-8-18-5-2-3-7-21(18)24)15-22(23)25(30-26)32-12-10-28-19(13-27)14-32/h2-3,5,7,19-20,24,28H,4,6,8-12,14-17H2,1H3/t19-,20?,24?/m0/s1.

What are the key properties of (2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-2-carbonitrile?

(2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-2-carbonitrile has a molecular weight of 459.60 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-2-carbonitrile is sourced from PubChem (CID 166746383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).