N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide

C20H35N7O3 — CID 67592024

IUPACN,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide
SMILESCCCC1=NC2(N3CCN(C(=O)N(CC)CC)CC3)C(C(=O)N(C)C(=O)N2C)N1C
InChIInChI=1S/C20H35N7O3/c1-7-10-15-21-20(16(22(15)4)17(28)23(5)18(29)24(20)6)27-13-11-26(12-14-27)19(30)25(8-2)9-3/h16H,7-14H2,1-6H3
InChIKeyOOYQIRLKSMVGKR-UHFFFAOYSA-N
MW421.55 g/mol
LogP0.76
Rot. Bonds5

About N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide

N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide (PubChem CID 67592024) has the molecular formula C20H35N7O3 and a molecular weight of 421.55 g/mol. Its IUPAC name is N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide
PubChem CID67592024
Molecular FormulaC20H35N7O3
Molecular Weight421.55 g/mol
Exact Mass421.28
IUPAC NameN,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide
SMILESCCCC1=NC2(N3CCN(C(=O)N(CC)CC)CC3)C(C(=O)N(C)C(=O)N2C)N1C
InChIInChI=1S/C20H35N7O3/c1-7-10-15-21-20(16(22(15)4)17(28)23(5)18(29)24(20)6)27-13-11-26(12-14-27)19(30)25(8-2)9-3/h16H,7-14H2,1-6H3
InChIKeyOOYQIRLKSMVGKR-UHFFFAOYSA-N
XLogP0.76
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide with MolForge

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Related Compounds

9-(2-Bromoethyl)-1,3-dimethyltetrahydropyrimido[2,1-f]purinedione
CID 129834678
8-Heptyl-1,3,7-trimethyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 172407524
1,3-dimethyl-7-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione
CID 75355061
1,3,8,9-Tetramethyl-4,5-dihydropurine-2,6-dione
CID 58099721
N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide;hydrochloride
CID 67592023
7-Butyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 71121075
3-butyl-8-ethyl-1-methyl-5,7-dihydro-4H-purine-2,6-dione
CID 132198786
8-[[4-(Cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione
CID 145089580
1,3,7-Trimethyl-8-propan-2-yl-4,5-dihydropurine-2,6-dione
CID 153137216
8-tert-butyl-3-ethyl-1-propyl-5H-purine-2,6-dione
CID 153310945
8-(dimethylamino)-3-ethyl-1-propyl-5H-purine-2,6-dione
CID 163663150
N,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)propyl]piperazine-1-carboxamide
CID 9866870

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide (CID 67592024) is N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide is CCCC1=NC2(N3CCN(C(=O)N(CC)CC)CC3)C(C(=O)N(C)C(=O)N2C)N1C.
What is the InChIKey of N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide?
The InChIKey is OOYQIRLKSMVGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N7O3/c1-7-10-15-21-20(16(22(15)4)17(28)23(5)18(29)24(20)6)27-13-11-26(12-14-27)19(30)25(8-2)9-3/h16H,7-14H2,1-6H3.
What are the key properties of N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide?
N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide has a molecular weight of 421.55 g/mol, XLogP of 0.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 67592024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).