7-but-2-ynyl-8-(1,4-diazepan-1-yl)-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)purine-2,6-dione

C24H26N8O2 — CID 68839957

IUPAC7-but-2-ynyl-8-(1,4-diazepan-1-yl)-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)purine-2,6-dione
SMILESCC#CCn1c(N2CCCNCC2)nc2c1c(=O)n(Cc1ccc3ncccc3n1)c(=O)n2C
InChIInChI=1S/C24H26N8O2/c1-3-4-14-31-20-21(28-23(31)30-13-6-10-25-12-15-30)29(2)24(34)32(22(20)33)16-17-8-9-18-19(27-17)7-5-11-26-18/h5,7-9,11,25H,6,10,12-16H2,1-2H3
InChIKeyXEBBTQUEFSHWCG-UHFFFAOYSA-N
MW458.53 g/mol
LogP0.71
Rot. Bonds4

About 7-but-2-ynyl-8-(1,4-diazepan-1-yl)-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)purine-2,6-dione

7-but-2-ynyl-8-(1,4-diazepan-1-yl)-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)purine-2,6-dione (PubChem CID 68839957) has the molecular formula C24H26N8O2 and a molecular weight of 458.53 g/mol. Its IUPAC name is 7-but-2-ynyl-8-(1,4-diazepan-1-yl)-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name7-but-2-ynyl-8-(1,4-diazepan-1-yl)-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)purine-2,6-dione
PubChem CID68839957
Molecular FormulaC24H26N8O2
Molecular Weight458.53 g/mol
Exact Mass458.22
IUPAC Name7-but-2-ynyl-8-(1,4-diazepan-1-yl)-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)purine-2,6-dione
SMILESCC#CCn1c(N2CCCNCC2)nc2c1c(=O)n(Cc1ccc3ncccc3n1)c(=O)n2C
InChIInChI=1S/C24H26N8O2/c1-3-4-14-31-20-21(28-23(31)30-13-6-10-25-12-15-30)29(2)24(34)32(22(20)33)16-17-8-9-18-19(27-17)7-5-11-26-18/h5,7-9,11,25H,6,10,12-16H2,1-2H3
InChIKeyXEBBTQUEFSHWCG-UHFFFAOYSA-N
XLogP0.71
TPSA102.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 66753577
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-cyclopropyl-1-(1,5-naphthyridin-2-ylmethyl)purine-2,6-dione
CID 68686814
7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(quinazolin-6-ylmethyl)purine-2,6-dione
CID 68840359
7-but-2-ynyl-1-[(3-chlorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 22029816
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(pyridin-2-ylmethyl)purine-2,6-dione
CID 68861499
4-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]naphthalene-1-carbonitrile
CID 68840515
7-but-2-ynyl-3-methyl-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione
CID 122189870
6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-N,N,1-trimethyl-3-(1,5-naphthyridin-2-ylmethyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 58022952
7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanylpurin-6-one
CID 23070925
7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione
CID 10193542
2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetonitrile
CID 22029556
7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029703

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-8-(1,4-diazepan-1-yl)-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)purine-2,6-dione?
The IUPAC name of 7-but-2-ynyl-8-(1,4-diazepan-1-yl)-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)purine-2,6-dione (CID 68839957) is 7-but-2-ynyl-8-(1,4-diazepan-1-yl)-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 7-but-2-ynyl-8-(1,4-diazepan-1-yl)-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)purine-2,6-dione?
The canonical SMILES for 7-but-2-ynyl-8-(1,4-diazepan-1-yl)-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)purine-2,6-dione is CC#CCn1c(N2CCCNCC2)nc2c1c(=O)n(Cc1ccc3ncccc3n1)c(=O)n2C.
What is the InChIKey of 7-but-2-ynyl-8-(1,4-diazepan-1-yl)-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)purine-2,6-dione?
The InChIKey is XEBBTQUEFSHWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O2/c1-3-4-14-31-20-21(28-23(31)30-13-6-10-25-12-15-30)29(2)24(34)32(22(20)33)16-17-8-9-18-19(27-17)7-5-11-26-18/h5,7-9,11,25H,6,10,12-16H2,1-2H3.
What are the key properties of 7-but-2-ynyl-8-(1,4-diazepan-1-yl)-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)purine-2,6-dione?
7-but-2-ynyl-8-(1,4-diazepan-1-yl)-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)purine-2,6-dione has a molecular weight of 458.53 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-8-(1,4-diazepan-1-yl)-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 68839957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).