3-butyl-7-ethyl-8-[[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methyl]purine-2,6-dione

C22H37N7O2 — CID 86959392

IUPAC3-butyl-7-ethyl-8-[[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(C3CCCN(C)C3)CC1)n2CC
InChIInChI=1S/C22H37N7O2/c1-4-6-10-29-20-19(21(30)24-22(29)31)28(5-2)18(23-20)16-26-11-13-27(14-12-26)17-8-7-9-25(3)15-17/h17H,4-16H2,1-3H3,(H,24,30,31)
InChIKeyGHHFFZKASNOLGY-UHFFFAOYSA-N
MW431.59 g/mol
LogP0.92
Rot. Bonds7

About 3-butyl-7-ethyl-8-[[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methyl]purine-2,6-dione

3-butyl-7-ethyl-8-[[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methyl]purine-2,6-dione (PubChem CID 86959392) has the molecular formula C22H37N7O2 and a molecular weight of 431.59 g/mol. Its IUPAC name is 3-butyl-7-ethyl-8-[[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-7-ethyl-8-[[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methyl]purine-2,6-dione
PubChem CID86959392
Molecular FormulaC22H37N7O2
Molecular Weight431.59 g/mol
Exact Mass431.30
IUPAC Name3-butyl-7-ethyl-8-[[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(C3CCCN(C)C3)CC1)n2CC
InChIInChI=1S/C22H37N7O2/c1-4-6-10-29-20-19(21(30)24-22(29)31)28(5-2)18(23-20)16-26-11-13-27(14-12-26)17-8-7-9-25(3)15-17/h17H,4-16H2,1-3H3,(H,24,30,31)
InChIKeyGHHFFZKASNOLGY-UHFFFAOYSA-N
XLogP0.92
TPSA82.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.59
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-butyl-7-ethyl-8-[[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methyl]purine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-butyl-8-[(3-ethoxypiperidin-1-yl)methyl]-7-ethylpurine-2,6-dione
CID 86845522
1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]-N-ethylpiperidine-3-carboxamide
CID 48937739
3-butyl-8-[(3-hydroxypiperidin-1-yl)methyl]-7-methylpurine-2,6-dione
CID 110879697
8-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione
CID 31444408
3-butyl-7-ethyl-8-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]purine-2,6-dione
CID 167807424
2-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile
CID 112812839
3-butyl-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-7-ethylpurine-2,6-dione
CID 46690218
3-butyl-8-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 110020258
ethyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxylate
CID 47011027
3-butyl-7-ethyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione
CID 55410547
3-butyl-8-[3-(3-ethylpiperidin-1-yl)-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione
CID 55654692
3-butyl-7-methyl-8-[(4-methyl-2-phenylpiperazin-1-yl)methyl]purine-2,6-dione
CID 112801949

Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-ethyl-8-[[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methyl]purine-2,6-dione?
The IUPAC name of 3-butyl-7-ethyl-8-[[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methyl]purine-2,6-dione (CID 86959392) is 3-butyl-7-ethyl-8-[[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methyl]purine-2,6-dione.
What is the SMILES notation for 3-butyl-7-ethyl-8-[[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methyl]purine-2,6-dione?
The canonical SMILES for 3-butyl-7-ethyl-8-[[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methyl]purine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(C3CCCN(C)C3)CC1)n2CC.
What is the InChIKey of 3-butyl-7-ethyl-8-[[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methyl]purine-2,6-dione?
The InChIKey is GHHFFZKASNOLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N7O2/c1-4-6-10-29-20-19(21(30)24-22(29)31)28(5-2)18(23-20)16-26-11-13-27(14-12-26)17-8-7-9-25(3)15-17/h17H,4-16H2,1-3H3,(H,24,30,31).
What are the key properties of 3-butyl-7-ethyl-8-[[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methyl]purine-2,6-dione?
3-butyl-7-ethyl-8-[[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methyl]purine-2,6-dione has a molecular weight of 431.59 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-ethyl-8-[[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methyl]purine-2,6-dione is sourced from PubChem (CID 86959392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).