1-cyclopropyl-3-(3-methylphenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione

C23H22N4O2 — CID 92990658

IUPAC1-cyclopropyl-3-(3-methylphenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione
SMILESCc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c2ncn3[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C23H22N4O2/c1-15-7-6-10-19(13-15)26-21-20(22(28)27(23(26)29)18-11-12-18)25(14-24-21)16(2)17-8-4-3-5-9-17/h3-10,13-14,16,18H,11-12H2,1-2H3/t16-/m0/s1
InChIKeyQNCKLPYIRLADTQ-INIZCTEOSA-N
MW386.46 g/mol
LogP3.60
Rot. Bonds4

About 1-cyclopropyl-3-(3-methylphenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione

1-cyclopropyl-3-(3-methylphenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione (PubChem CID 92990658) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 1-cyclopropyl-3-(3-methylphenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione.

Molecular Properties

Compound Name1-cyclopropyl-3-(3-methylphenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione
PubChem CID92990658
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name1-cyclopropyl-3-(3-methylphenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione
SMILESCc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c2ncn3[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C23H22N4O2/c1-15-7-6-10-19(13-15)26-21-20(22(28)27(23(26)29)18-11-12-18)25(14-24-21)16(2)17-8-4-3-5-9-17/h3-10,13-14,16,18H,11-12H2,1-2H3/t16-/m0/s1
InChIKeyQNCKLPYIRLADTQ-INIZCTEOSA-N
XLogP3.60
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-cyclopropyl-3-(3-methylphenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione with MolForge

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Related Compounds

1-cyclohexyl-3-phenyl-7-[(1R)-1-phenylethyl]purine-2,6-dione
CID 92990625
1-cyclohexyl-3-phenyl-7-(1-phenylethyl)purine-2,6-dione
CID 46163710
ethyl 2-[1-cyclopropyl-3-(3-methylphenyl)-2,6-dioxopurin-7-yl]propanoate
CID 46061347
1-cyclopropyl-3-(3-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46060926
1-cyclopropyl-7-[(2-methoxyphenyl)methyl]-3-(3-methylphenyl)purine-2,6-dione
CID 42863288
1-cyclopropyl-7-[(3-methylphenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46060716
3-(2,4-dimethylphenyl)-1-(2-methylpropyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione
CID 92990736
3-(3-chlorophenyl)-1-cyclopentyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46060894
3-(2,6-dimethylphenyl)-1-(oxolan-2-ylmethyl)-7-(1-phenylethyl)purine-2,6-dione
CID 42862960
1-benzyl-3-(4-fluorophenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione
CID 92990690
7-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-(3-methoxyphenyl)purine-2,6-dione
CID 46061209
1-cyclopropyl-7-[(2-fluorophenyl)methyl]-3-phenylpurine-2,6-dione
CID 46060833

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(3-methylphenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione?
The IUPAC name of 1-cyclopropyl-3-(3-methylphenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione (CID 92990658) is 1-cyclopropyl-3-(3-methylphenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione.
What is the SMILES notation for 1-cyclopropyl-3-(3-methylphenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione?
The canonical SMILES for 1-cyclopropyl-3-(3-methylphenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione is Cc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c2ncn3[C@@H](C)c2ccccc2)c1.
What is the InChIKey of 1-cyclopropyl-3-(3-methylphenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione?
The InChIKey is QNCKLPYIRLADTQ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-15-7-6-10-19(13-15)26-21-20(22(28)27(23(26)29)18-11-12-18)25(14-24-21)16(2)17-8-4-3-5-9-17/h3-10,13-14,16,18H,11-12H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-cyclopropyl-3-(3-methylphenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione?
1-cyclopropyl-3-(3-methylphenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione has a molecular weight of 386.46 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(3-methylphenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione is sourced from PubChem (CID 92990658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).