2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]-N-propan-2-ylacetamide

C19H31N7O3 — CID 78825143

IUPAC2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1CCN(CCCn2c(=O)c3c(ncn3C)n(C)c2=O)CC1
InChIInChI=1S/C19H31N7O3/c1-14(2)21-15(27)12-25-10-8-24(9-11-25)6-5-7-26-18(28)16-17(20-13-22(16)3)23(4)19(26)29/h13-14H,5-12H2,1-4H3,(H,21,27)
InChIKeyTZWQLNAEAPCXMM-UHFFFAOYSA-N
MW405.50 g/mol
LogP-1.03
Rot. Bonds7

About 2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]-N-propan-2-ylacetamide

2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]-N-propan-2-ylacetamide (PubChem CID 78825143) has the molecular formula C19H31N7O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]-N-propan-2-ylacetamide
PubChem CID78825143
Molecular FormulaC19H31N7O3
Molecular Weight405.50 g/mol
Exact Mass405.25
IUPAC Name2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1CCN(CCCn2c(=O)c3c(ncn3C)n(C)c2=O)CC1
InChIInChI=1S/C19H31N7O3/c1-14(2)21-15(27)12-25-10-8-24(9-11-25)6-5-7-26-18(28)16-17(20-13-22(16)3)23(4)19(26)29/h13-14H,5-12H2,1-4H3,(H,21,27)
InChIKeyTZWQLNAEAPCXMM-UHFFFAOYSA-N
XLogP-1.03
TPSA97.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 5-1.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]-N-propan-2-ylacetamide with MolForge

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Related Compounds

N-cyclopropyl-2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]acetamide
CID 78826422
N-benzyl-2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]acetamide
CID 30746776
2-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl-methylamino]-N-propan-2-ylacetamide
CID 43052600
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide
CID 55660023
(2R)-2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]propanoic acid
CID 119369953
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(4-morpholin-4-ylbutyl)acetamide
CID 55848555
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-methoxypropan-2-yl)acetamide
CID 18161005
3,7-dimethyl-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]purine-2,6-dione
CID 15571867
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
CID 694655
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(2S)-1-hydroxybutan-2-yl]acetamide
CID 167977296
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
3,7-dimethyl-1-(5-methylheptyl)purine-2,6-dione
CID 130281460

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]-N-propan-2-ylacetamide (CID 78825143) is 2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)CN1CCN(CCCn2c(=O)c3c(ncn3C)n(C)c2=O)CC1.
What is the InChIKey of 2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The InChIKey is TZWQLNAEAPCXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7O3/c1-14(2)21-15(27)12-25-10-8-24(9-11-25)6-5-7-26-18(28)16-17(20-13-22(16)3)23(4)19(26)29/h13-14H,5-12H2,1-4H3,(H,21,27).
What are the key properties of 2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]-N-propan-2-ylacetamide?
2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 405.50 g/mol, XLogP of -1.03, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 78825143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).