2-[[8-(3-aminopiperidin-1-yl)oxy-7-but-2-ynyl-3-methyl-2,6-dioxo-8,9-dihydropurin-1-yl]methyl]pyridine-3-carbonitrile

C22H26N8O3 — CID 70291543

IUPAC2-[[8-(3-aminopiperidin-1-yl)oxy-7-but-2-ynyl-3-methyl-2,6-dioxo-8,9-dihydropurin-1-yl]methyl]pyridine-3-carbonitrile
SMILESCC#CCN1c2c(n(C)c(=O)n(Cc3ncccc3C#N)c2=O)NC1ON1CCCC(N)C1
InChIInChI=1S/C22H26N8O3/c1-3-4-11-29-18-19(26-21(29)33-28-10-6-8-16(24)13-28)27(2)22(32)30(20(18)31)14-17-15(12-23)7-5-9-25-17/h5,7,9,16,21,26H,6,8,10-11,13-14,24H2,1-2H3
InChIKeyCOHAISBECBPVOY-UHFFFAOYSA-N
MW450.50 g/mol
LogP-0.24
Rot. Bonds5

About 2-[[8-(3-aminopiperidin-1-yl)oxy-7-but-2-ynyl-3-methyl-2,6-dioxo-8,9-dihydropurin-1-yl]methyl]pyridine-3-carbonitrile

2-[[8-(3-aminopiperidin-1-yl)oxy-7-but-2-ynyl-3-methyl-2,6-dioxo-8,9-dihydropurin-1-yl]methyl]pyridine-3-carbonitrile (PubChem CID 70291543) has the molecular formula C22H26N8O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is 2-[[8-(3-aminopiperidin-1-yl)oxy-7-but-2-ynyl-3-methyl-2,6-dioxo-8,9-dihydropurin-1-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[8-(3-aminopiperidin-1-yl)oxy-7-but-2-ynyl-3-methyl-2,6-dioxo-8,9-dihydropurin-1-yl]methyl]pyridine-3-carbonitrile
PubChem CID70291543
Molecular FormulaC22H26N8O3
Molecular Weight450.50 g/mol
Exact Mass450.21
IUPAC Name2-[[8-(3-aminopiperidin-1-yl)oxy-7-but-2-ynyl-3-methyl-2,6-dioxo-8,9-dihydropurin-1-yl]methyl]pyridine-3-carbonitrile
SMILESCC#CCN1c2c(n(C)c(=O)n(Cc3ncccc3C#N)c2=O)NC1ON1CCCC(N)C1
InChIInChI=1S/C22H26N8O3/c1-3-4-11-29-18-19(26-21(29)33-28-10-6-8-16(24)13-28)27(2)22(32)30(20(18)31)14-17-15(12-23)7-5-9-25-17/h5,7,9,16,21,26H,6,8,10-11,13-14,24H2,1-2H3
InChIKeyCOHAISBECBPVOY-UHFFFAOYSA-N
XLogP-0.24
TPSA134.44 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-(3-aminopiperidin-1-yl)oxy-7-but-2-ynyl-3-methyl-2,6-dioxo-8,9-dihydropurin-1-yl]methyl]pyridine-3-carbonitrile?
The IUPAC name of 2-[[8-(3-aminopiperidin-1-yl)oxy-7-but-2-ynyl-3-methyl-2,6-dioxo-8,9-dihydropurin-1-yl]methyl]pyridine-3-carbonitrile (CID 70291543) is 2-[[8-(3-aminopiperidin-1-yl)oxy-7-but-2-ynyl-3-methyl-2,6-dioxo-8,9-dihydropurin-1-yl]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[8-(3-aminopiperidin-1-yl)oxy-7-but-2-ynyl-3-methyl-2,6-dioxo-8,9-dihydropurin-1-yl]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[[8-(3-aminopiperidin-1-yl)oxy-7-but-2-ynyl-3-methyl-2,6-dioxo-8,9-dihydropurin-1-yl]methyl]pyridine-3-carbonitrile is CC#CCN1c2c(n(C)c(=O)n(Cc3ncccc3C#N)c2=O)NC1ON1CCCC(N)C1.
What is the InChIKey of 2-[[8-(3-aminopiperidin-1-yl)oxy-7-but-2-ynyl-3-methyl-2,6-dioxo-8,9-dihydropurin-1-yl]methyl]pyridine-3-carbonitrile?
The InChIKey is COHAISBECBPVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O3/c1-3-4-11-29-18-19(26-21(29)33-28-10-6-8-16(24)13-28)27(2)22(32)30(20(18)31)14-17-15(12-23)7-5-9-25-17/h5,7,9,16,21,26H,6,8,10-11,13-14,24H2,1-2H3.
What are the key properties of 2-[[8-(3-aminopiperidin-1-yl)oxy-7-but-2-ynyl-3-methyl-2,6-dioxo-8,9-dihydropurin-1-yl]methyl]pyridine-3-carbonitrile?
2-[[8-(3-aminopiperidin-1-yl)oxy-7-but-2-ynyl-3-methyl-2,6-dioxo-8,9-dihydropurin-1-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 450.50 g/mol, XLogP of -0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(3-aminopiperidin-1-yl)oxy-7-but-2-ynyl-3-methyl-2,6-dioxo-8,9-dihydropurin-1-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 70291543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).