2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide

C19H22FN5O3 — CID 25352496

IUPAC2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide
SMILESCC(C)[C@H](NC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)c1ccc(F)cc1
InChIInChI=1S/C19H22FN5O3/c1-11(2)15(12-5-7-13(20)8-6-12)22-14(26)9-25-18(27)16-17(21-10-23(16)3)24(4)19(25)28/h5-8,10-11,15H,9H2,1-4H3,(H,22,26)/t15-/m0/s1
InChIKeyADIAQZAFUQHUFG-HNNXBMFYSA-N
MW387.42 g/mol
LogP1.09
Rot. Bonds5

About 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide (PubChem CID 25352496) has the molecular formula C19H22FN5O3 and a molecular weight of 387.42 g/mol. Its IUPAC name is 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide.

Molecular Properties

Compound Name2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide
PubChem CID25352496
Molecular FormulaC19H22FN5O3
Molecular Weight387.42 g/mol
Exact Mass387.17
IUPAC Name2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide
SMILESCC(C)[C@H](NC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)c1ccc(F)cc1
InChIInChI=1S/C19H22FN5O3/c1-11(2)15(12-5-7-13(20)8-6-12)22-14(26)9-25-18(27)16-17(21-10-23(16)3)24(4)19(25)28/h5-8,10-11,15H,9H2,1-4H3,(H,22,26)/t15-/m0/s1
InChIKeyADIAQZAFUQHUFG-HNNXBMFYSA-N
XLogP1.09
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide with MolForge

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Related Compounds

(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-[(2S)-1-hydroxybutan-2-yl]acetamide
CID 167977296
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-(5-fluoro-2-methylphenyl)acetamide
CID 26696603
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3-fluorophenyl)methyl]acetamide
CID 55576879
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 119525371
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide
CID 55369675
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[furan-2-yl(phenyl)methyl]acetamide
CID 51217863
N-[(2-bromo-5-fluorophenyl)methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 52702703
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-[2-[di(propan-2-yl)amino]ethyl]acetamide
CID 51153692
N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]phenyl]-2,2-dimethylpropanamide
CID 55532137

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide?
The IUPAC name of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide (CID 25352496) is 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide.
What is the SMILES notation for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide?
The canonical SMILES for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide is CC(C)[C@H](NC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)c1ccc(F)cc1.
What is the InChIKey of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide?
The InChIKey is ADIAQZAFUQHUFG-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22FN5O3/c1-11(2)15(12-5-7-13(20)8-6-12)22-14(26)9-25-18(27)16-17(21-10-23(16)3)24(4)19(25)28/h5-8,10-11,15H,9H2,1-4H3,(H,22,26)/t15-/m0/s1.
What are the key properties of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide?
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide has a molecular weight of 387.42 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide is sourced from PubChem (CID 25352496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).