6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride

C27H28ClN7O2 — CID 68961478

About 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride

6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride (PubChem CID 68961478) has the molecular formula C27H28ClN7O2 and a molecular weight of 518.02 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride.

Molecular Properties

• Compound Name: 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
• PubChem CID: 68961478
• Molecular Formula: C27H28ClN7O2
• Molecular Weight: 518.02 g/mol
• Exact Mass: 517.20
• IUPAC Name: 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
• SMILES: CC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c2c1c(=O)n(Cc1nccc3ccccc13)c(=O)n2C.Cl
• InChI: InChI=1S/C27H27N7O2.ClH/c1-3-4-14-33-24-23(21(15-28)25(33)32-13-7-9-19(29)16-32)31(2)27(36)34(26(24)35)17-22-20-10-6-5-8-18(20)11-12-30-22;/h5-6,8,10-12,19H,7,9,13-14,16-17,29H2,1-2H3;1H/t19-;/m0./s1
• InChIKey: YJSXHKVMDYONNF-FYZYNONXSA-N
• XLogP: 2.34
• TPSA: 114.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.02
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride?

The IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride (CID 68961478) is 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride.

What is the SMILES notation for 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride?

The canonical SMILES for 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride is CC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c2c1c(=O)n(Cc1nccc3ccccc13)c(=O)n2C.Cl.

What is the InChIKey of 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride?

The InChIKey is YJSXHKVMDYONNF-FYZYNONXSA-N. The full InChI is InChI=1S/C27H27N7O2.ClH/c1-3-4-14-33-24-23(21(15-28)25(33)32-13-7-9-19(29)16-32)31(2)27(36)34(26(24)35)17-22-20-10-6-5-8-18(20)11-12-30-22;/h5-6,8,10-12,19H,7,9,13-14,16-17,29H2,1-2H3;1H/t19-;/m0./s1.

What are the key properties of 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride?

6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride has a molecular weight of 518.02 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride is sourced from PubChem (CID 68961478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).