2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-naphthalen-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C28H33N7O — CID 175291169

About 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-naphthalen-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-naphthalen-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 175291169) has the molecular formula C28H33N7O and a molecular weight of 483.62 g/mol. Its IUPAC name is 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-naphthalen-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-naphthalen-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 175291169
• Molecular Formula: C28H33N7O
• Molecular Weight: 483.62 g/mol
• Exact Mass: 483.27
• IUPAC Name: 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-naphthalen-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: CN1CCCC1COc1nc2c(c(N3CCNC(CC#N)C3)n1)CN(c1ccc3ccccc3c1)C2
• InChI: InChI=1S/C28H33N7O/c1-33-13-4-7-24(33)19-36-28-31-26-18-35(23-9-8-20-5-2-3-6-21(20)15-23)17-25(26)27(32-28)34-14-12-30-22(16-34)10-11-29/h2-3,5-6,8-9,15,22,24,30H,4,7,10,12-14,16-19H2,1H3
• InChIKey: XGZUYZGFPINVMC-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 80.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.62
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-naphthalen-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-naphthalen-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 175291169) is 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-naphthalen-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-naphthalen-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-naphthalen-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is CN1CCCC1COc1nc2c(c(N3CCNC(CC#N)C3)n1)CN(c1ccc3ccccc3c1)C2.

What is the InChIKey of 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-naphthalen-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The InChIKey is XGZUYZGFPINVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O/c1-33-13-4-7-24(33)19-36-28-31-26-18-35(23-9-8-20-5-2-3-6-21(20)15-23)17-25(26)27(32-28)34-14-12-30-22(16-34)10-11-29/h2-3,5-6,8-9,15,22,24,30H,4,7,10,12-14,16-19H2,1H3.

What are the key properties of 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-naphthalen-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-naphthalen-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 483.62 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-naphthalen-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 175291169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).