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

C28H26N8O2 — CID 24856019

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

2-[[6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-7-cyano-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]quinoline-3-carbonitrile (PubChem CID 24856019) has the molecular formula C28H26N8O2 and a molecular weight of 506.57 g/mol. Its IUPAC name is 2-[[6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-7-cyano-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[[6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-7-cyano-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]quinoline-3-carbonitrile
• PubChem CID: 24856019
• Molecular Formula: C28H26N8O2
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.22
• IUPAC Name: 2-[[6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-7-cyano-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]quinoline-3-carbonitrile
• SMILES: CC#CCn1c(N2CCC[C@@H](N)C2)c(C#N)c2c1c(=O)n(Cc1nc3ccccc3cc1C#N)c(=O)n2C
• InChI: InChI=1S/C28H26N8O2/c1-3-4-12-35-25-24(21(15-30)26(35)34-11-7-9-20(31)16-34)33(2)28(38)36(27(25)37)17-23-19(14-29)13-18-8-5-6-10-22(18)32-23/h5-6,8,10,13,20H,7,9,11-12,16-17,31H2,1-2H3/t20-/m1/s1
• InChIKey: ZSXHDPIUEHGFBQ-HXUWFJFHSA-N
• XLogP: 1.79
• TPSA: 138.66 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	1.79
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 2-[[6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-7-cyano-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]quinoline-3-carbonitrile?

The IUPAC name of 2-[[6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-7-cyano-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]quinoline-3-carbonitrile (CID 24856019) is 2-[[6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-7-cyano-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]quinoline-3-carbonitrile.

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

The canonical SMILES for 2-[[6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-7-cyano-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]quinoline-3-carbonitrile is CC#CCn1c(N2CCC[C@@H](N)C2)c(C#N)c2c1c(=O)n(Cc1nc3ccccc3cc1C#N)c(=O)n2C.

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

The InChIKey is ZSXHDPIUEHGFBQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H26N8O2/c1-3-4-12-35-25-24(21(15-30)26(35)34-11-7-9-20(31)16-34)33(2)28(38)36(27(25)37)17-23-19(14-29)13-18-8-5-6-10-22(18)32-23/h5-6,8,10,13,20H,7,9,11-12,16-17,31H2,1-2H3/t20-/m1/s1.

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

2-[[6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-7-cyano-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]quinoline-3-carbonitrile has a molecular weight of 506.57 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-7-cyano-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]quinoline-3-carbonitrile is sourced from PubChem (CID 24856019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).