N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide

C20H26N6O3 — CID 119525371

IUPACN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
SMILESCC(C)c1ccc(C(N)CNC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)cc1
InChIInChI=1S/C20H26N6O3/c1-12(2)13-5-7-14(8-6-13)15(21)9-22-16(27)10-26-19(28)17-18(23-11-24(17)3)25(4)20(26)29/h5-8,11-12,15H,9-10,21H2,1-4H3,(H,22,27)
InChIKeyLMGKAXOCDWZRIH-UHFFFAOYSA-N
MW398.47 g/mol
LogP0.37
Rot. Bonds6

About N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide

N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide (PubChem CID 119525371) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
PubChem CID119525371
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC NameN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
SMILESCC(C)c1ccc(C(N)CNC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)cc1
InChIInChI=1S/C20H26N6O3/c1-12(2)13-5-7-14(8-6-13)15(21)9-22-16(27)10-26-19(28)17-18(23-11-24(17)3)25(4)20(26)29/h5-8,11-12,15H,9-10,21H2,1-4H3,(H,22,27)
InChIKeyLMGKAXOCDWZRIH-UHFFFAOYSA-N
XLogP0.37
TPSA116.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-aminobutyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide;hydrochloride
CID 119494937
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(2R)-2-(ethylamino)propyl]acetamide;hydrochloride
CID 120654622
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[2-[di(propan-2-yl)amino]ethyl]acetamide
CID 51153692
(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-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide
CID 25352496
N-[2-(4-chlorophenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 27646584
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 47096637
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 166409852
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-methoxypropan-2-yl)acetamide
CID 18161005
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3-fluorophenyl)methyl]acetamide
CID 55576879
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3-methylphenyl)methyl]acetamide
CID 38294658
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]acetamide
CID 55840190

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide?
The IUPAC name of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide (CID 119525371) is N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide.
What is the SMILES notation for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide?
The canonical SMILES for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide is CC(C)c1ccc(C(N)CNC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)cc1.
What is the InChIKey of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide?
The InChIKey is LMGKAXOCDWZRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-12(2)13-5-7-14(8-6-13)15(21)9-22-16(27)10-26-19(28)17-18(23-11-24(17)3)25(4)20(26)29/h5-8,11-12,15H,9-10,21H2,1-4H3,(H,22,27).
What are the key properties of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide?
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide has a molecular weight of 398.47 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide is sourced from PubChem (CID 119525371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).