3-[[5-but-2-ynyl-7-cyano-6-(1,4-diazepan-1-yl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]isoquinoline-4-carbonitrile

C28H26N8O2 — CID 57391831

About 3-[[5-but-2-ynyl-7-cyano-6-(1,4-diazepan-1-yl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]isoquinoline-4-carbonitrile

3-[[5-but-2-ynyl-7-cyano-6-(1,4-diazepan-1-yl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]isoquinoline-4-carbonitrile (PubChem CID 57391831) has the molecular formula C28H26N8O2 and a molecular weight of 506.57 g/mol. Its IUPAC name is 3-[[5-but-2-ynyl-7-cyano-6-(1,4-diazepan-1-yl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]isoquinoline-4-carbonitrile.

Molecular Properties

• Compound Name: 3-[[5-but-2-ynyl-7-cyano-6-(1,4-diazepan-1-yl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]isoquinoline-4-carbonitrile
• PubChem CID: 57391831
• Molecular Formula: C28H26N8O2
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.22
• IUPAC Name: 3-[[5-but-2-ynyl-7-cyano-6-(1,4-diazepan-1-yl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]isoquinoline-4-carbonitrile
• SMILES: CC#CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1ncc3ccccc3c1C#N)c(=O)n2C
• InChI: InChI=1S/C28H26N8O2/c1-3-4-13-35-25-24(22(16-30)26(35)34-12-7-10-31-11-14-34)33(2)28(38)36(27(25)37)18-23-21(15-29)20-9-6-5-8-19(20)17-32-23/h5-6,8-9,17,31H,7,10-14,18H2,1-2H3
• InChIKey: SLOCMALOQGQDAO-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 124.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-but-2-ynyl-7-cyano-6-(1,4-diazepan-1-yl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]isoquinoline-4-carbonitrile?

The IUPAC name of 3-[[5-but-2-ynyl-7-cyano-6-(1,4-diazepan-1-yl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]isoquinoline-4-carbonitrile (CID 57391831) is 3-[[5-but-2-ynyl-7-cyano-6-(1,4-diazepan-1-yl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]isoquinoline-4-carbonitrile.

What is the SMILES notation for 3-[[5-but-2-ynyl-7-cyano-6-(1,4-diazepan-1-yl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]isoquinoline-4-carbonitrile?

The canonical SMILES for 3-[[5-but-2-ynyl-7-cyano-6-(1,4-diazepan-1-yl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]isoquinoline-4-carbonitrile is CC#CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1ncc3ccccc3c1C#N)c(=O)n2C.

What is the InChIKey of 3-[[5-but-2-ynyl-7-cyano-6-(1,4-diazepan-1-yl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]isoquinoline-4-carbonitrile?

The InChIKey is SLOCMALOQGQDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O2/c1-3-4-13-35-25-24(22(16-30)26(35)34-12-7-10-31-11-14-34)33(2)28(38)36(27(25)37)18-23-21(15-29)20-9-6-5-8-19(20)17-32-23/h5-6,8-9,17,31H,7,10-14,18H2,1-2H3.

What are the key properties of 3-[[5-but-2-ynyl-7-cyano-6-(1,4-diazepan-1-yl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]isoquinoline-4-carbonitrile?

3-[[5-but-2-ynyl-7-cyano-6-(1,4-diazepan-1-yl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]isoquinoline-4-carbonitrile has a molecular weight of 506.57 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-but-2-ynyl-7-cyano-6-(1,4-diazepan-1-yl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]isoquinoline-4-carbonitrile is sourced from PubChem (CID 57391831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).