7-[[(1S,6S)-2,6-dichlorocyclohexa-2,4-dien-1-yl]methyl]-1,3-dimethyl-8-[[(3R)-3-methylpiperidin-1-yl]methyl]purine-2,6-dione

C21H27Cl2N5O2 — CID 100823179

IUPAC7-[[(1S,6S)-2,6-dichlorocyclohexa-2,4-dien-1-yl]methyl]-1,3-dimethyl-8-[[(3R)-3-methylpiperidin-1-yl]methyl]purine-2,6-dione
SMILESC[C@@H]1CCCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H]2C(Cl)=CC=C[C@@H]2Cl)C1
InChIInChI=1S/C21H27Cl2N5O2/c1-13-6-5-9-27(10-13)12-17-24-19-18(20(29)26(3)21(30)25(19)2)28(17)11-14-15(22)7-4-8-16(14)23/h4,7-8,13-15H,5-6,9-12H2,1-3H3/t13-,14+,15+/m1/s1
InChIKeyAOJXNFQYCOYFCH-ILXRZTDVSA-N
MW452.39 g/mol
LogP2.58
Rot. Bonds4

About 7-[[(1S,6S)-2,6-dichlorocyclohexa-2,4-dien-1-yl]methyl]-1,3-dimethyl-8-[[(3R)-3-methylpiperidin-1-yl]methyl]purine-2,6-dione

7-[[(1S,6S)-2,6-dichlorocyclohexa-2,4-dien-1-yl]methyl]-1,3-dimethyl-8-[[(3R)-3-methylpiperidin-1-yl]methyl]purine-2,6-dione (PubChem CID 100823179) has the molecular formula C21H27Cl2N5O2 and a molecular weight of 452.39 g/mol. Its IUPAC name is 7-[[(1S,6S)-2,6-dichlorocyclohexa-2,4-dien-1-yl]methyl]-1,3-dimethyl-8-[[(3R)-3-methylpiperidin-1-yl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[[(1S,6S)-2,6-dichlorocyclohexa-2,4-dien-1-yl]methyl]-1,3-dimethyl-8-[[(3R)-3-methylpiperidin-1-yl]methyl]purine-2,6-dione
PubChem CID100823179
Molecular FormulaC21H27Cl2N5O2
Molecular Weight452.39 g/mol
Exact Mass451.15
IUPAC Name7-[[(1S,6S)-2,6-dichlorocyclohexa-2,4-dien-1-yl]methyl]-1,3-dimethyl-8-[[(3R)-3-methylpiperidin-1-yl]methyl]purine-2,6-dione
SMILESC[C@@H]1CCCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H]2C(Cl)=CC=C[C@@H]2Cl)C1
InChIInChI=1S/C21H27Cl2N5O2/c1-13-6-5-9-27(10-13)12-17-24-19-18(20(29)26(3)21(30)25(19)2)28(17)11-14-15(22)7-4-8-16(14)23/h4,7-8,13-15H,5-6,9-12H2,1-3H3/t13-,14+,15+/m1/s1
InChIKeyAOJXNFQYCOYFCH-ILXRZTDVSA-N
XLogP2.58
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 7-[[(1S,6S)-2,6-dichlorocyclohexa-2,4-dien-1-yl]methyl]-1,3-dimethyl-8-[[(3R)-3-methylpiperidin-1-yl]methyl]purine-2,6-dione with MolForge

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Related Compounds

2-[1,3-dimethyl-8-[[(3R)-3-methylpiperidin-1-yl]methyl]-2,6-dioxopurin-7-yl]acetamide
CID 767630
1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-(2-methylpropyl)purine-2,6-dione
CID 3622090
1,3-dimethyl-7-(3-methylbutyl)-8-[(4-methylpiperidin-1-yl)methyl]purine-2,6-dione
CID 4999777
7-[(2,6-dichlorophenyl)methyl]-8-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 41092602
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]purine-2,6-dione
CID 4589910
7-[(3,4-dichlorophenyl)methyl]-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4892342
8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 25339969
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 666540
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-oxopropyl)purine-2,6-dione
CID 666639
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 4160515
8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-(3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 25339854
8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 7219690

Frequently Asked Questions

What is the IUPAC name of 7-[[(1S,6S)-2,6-dichlorocyclohexa-2,4-dien-1-yl]methyl]-1,3-dimethyl-8-[[(3R)-3-methylpiperidin-1-yl]methyl]purine-2,6-dione?
The IUPAC name of 7-[[(1S,6S)-2,6-dichlorocyclohexa-2,4-dien-1-yl]methyl]-1,3-dimethyl-8-[[(3R)-3-methylpiperidin-1-yl]methyl]purine-2,6-dione (CID 100823179) is 7-[[(1S,6S)-2,6-dichlorocyclohexa-2,4-dien-1-yl]methyl]-1,3-dimethyl-8-[[(3R)-3-methylpiperidin-1-yl]methyl]purine-2,6-dione.
What is the SMILES notation for 7-[[(1S,6S)-2,6-dichlorocyclohexa-2,4-dien-1-yl]methyl]-1,3-dimethyl-8-[[(3R)-3-methylpiperidin-1-yl]methyl]purine-2,6-dione?
The canonical SMILES for 7-[[(1S,6S)-2,6-dichlorocyclohexa-2,4-dien-1-yl]methyl]-1,3-dimethyl-8-[[(3R)-3-methylpiperidin-1-yl]methyl]purine-2,6-dione is C[C@@H]1CCCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H]2C(Cl)=CC=C[C@@H]2Cl)C1.
What is the InChIKey of 7-[[(1S,6S)-2,6-dichlorocyclohexa-2,4-dien-1-yl]methyl]-1,3-dimethyl-8-[[(3R)-3-methylpiperidin-1-yl]methyl]purine-2,6-dione?
The InChIKey is AOJXNFQYCOYFCH-ILXRZTDVSA-N. The full InChI is InChI=1S/C21H27Cl2N5O2/c1-13-6-5-9-27(10-13)12-17-24-19-18(20(29)26(3)21(30)25(19)2)28(17)11-14-15(22)7-4-8-16(14)23/h4,7-8,13-15H,5-6,9-12H2,1-3H3/t13-,14+,15+/m1/s1.
What are the key properties of 7-[[(1S,6S)-2,6-dichlorocyclohexa-2,4-dien-1-yl]methyl]-1,3-dimethyl-8-[[(3R)-3-methylpiperidin-1-yl]methyl]purine-2,6-dione?
7-[[(1S,6S)-2,6-dichlorocyclohexa-2,4-dien-1-yl]methyl]-1,3-dimethyl-8-[[(3R)-3-methylpiperidin-1-yl]methyl]purine-2,6-dione has a molecular weight of 452.39 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1S,6S)-2,6-dichlorocyclohexa-2,4-dien-1-yl]methyl]-1,3-dimethyl-8-[[(3R)-3-methylpiperidin-1-yl]methyl]purine-2,6-dione is sourced from PubChem (CID 100823179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).