2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxo-8H-purin-9-yl]methyl]quinoline-3-carbonitrile

C26H28N8O2 — CID 90014245

IUPAC2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxo-8H-purin-9-yl]methyl]quinoline-3-carbonitrile
SMILESCC#CCN1c2c(n(C)c(=O)[nH]c2=O)N(Cc2nc3ccccc3cc2C#N)C1N1CCC[C@@H](N)C1
InChIInChI=1S/C26H28N8O2/c1-3-4-12-33-22-23(35)30-25(36)31(2)24(22)34(26(33)32-11-7-9-19(28)15-32)16-21-18(14-27)13-17-8-5-6-10-20(17)29-21/h5-6,8,10,13,19,26H,7,9,11-12,15-16,28H2,1-2H3,(H,30,35,36)/t19-,26?/m1/s1
InChIKeyYGBYTXJOADAYBK-ICCFGIFFSA-N
MW484.56 g/mol
LogP1.05
Rot. Bonds4

About 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxo-8H-purin-9-yl]methyl]quinoline-3-carbonitrile

2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxo-8H-purin-9-yl]methyl]quinoline-3-carbonitrile (PubChem CID 90014245) has the molecular formula C26H28N8O2 and a molecular weight of 484.56 g/mol. Its IUPAC name is 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxo-8H-purin-9-yl]methyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxo-8H-purin-9-yl]methyl]quinoline-3-carbonitrile
PubChem CID90014245
Molecular FormulaC26H28N8O2
Molecular Weight484.56 g/mol
Exact Mass484.23
IUPAC Name2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxo-8H-purin-9-yl]methyl]quinoline-3-carbonitrile
SMILESCC#CCN1c2c(n(C)c(=O)[nH]c2=O)N(Cc2nc3ccccc3cc2C#N)C1N1CCC[C@@H](N)C1
InChIInChI=1S/C26H28N8O2/c1-3-4-12-33-22-23(35)30-25(36)31(2)24(22)34(26(33)32-11-7-9-19(28)15-32)16-21-18(14-27)13-17-8-5-6-10-20(17)29-21/h5-6,8,10,13,19,26H,7,9,11-12,15-16,28H2,1-2H3,(H,30,35,36)/t19-,26?/m1/s1
InChIKeyYGBYTXJOADAYBK-ICCFGIFFSA-N
XLogP1.05
TPSA127.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxo-8H-purin-9-yl]methyl]quinoline-3-carbonitrile?
The IUPAC name of 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxo-8H-purin-9-yl]methyl]quinoline-3-carbonitrile (CID 90014245) is 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxo-8H-purin-9-yl]methyl]quinoline-3-carbonitrile.
What is the SMILES notation for 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxo-8H-purin-9-yl]methyl]quinoline-3-carbonitrile?
The canonical SMILES for 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxo-8H-purin-9-yl]methyl]quinoline-3-carbonitrile is CC#CCN1c2c(n(C)c(=O)[nH]c2=O)N(Cc2nc3ccccc3cc2C#N)C1N1CCC[C@@H](N)C1.
What is the InChIKey of 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxo-8H-purin-9-yl]methyl]quinoline-3-carbonitrile?
The InChIKey is YGBYTXJOADAYBK-ICCFGIFFSA-N. The full InChI is InChI=1S/C26H28N8O2/c1-3-4-12-33-22-23(35)30-25(36)31(2)24(22)34(26(33)32-11-7-9-19(28)15-32)16-21-18(14-27)13-17-8-5-6-10-20(17)29-21/h5-6,8,10,13,19,26H,7,9,11-12,15-16,28H2,1-2H3,(H,30,35,36)/t19-,26?/m1/s1.
What are the key properties of 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxo-8H-purin-9-yl]methyl]quinoline-3-carbonitrile?
2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxo-8H-purin-9-yl]methyl]quinoline-3-carbonitrile has a molecular weight of 484.56 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxo-8H-purin-9-yl]methyl]quinoline-3-carbonitrile is sourced from PubChem (CID 90014245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).