7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione

C22H28ClN5O2 — CID 1385778

IUPAC7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione
SMILESC[C@H]1C[C@@H](Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)CC(C)(C)C1
InChIInChI=1S/C22H28ClN5O2/c1-13-9-15(11-22(2,3)10-13)24-20-25-18-17(19(29)26-21(30)27(18)4)28(20)12-14-7-5-6-8-16(14)23/h5-8,13,15H,9-12H2,1-4H3,(H,24,25)(H,26,29,30)/t13-,15+/m0/s1
InChIKeyKJTBTGMIECEPBR-DZGCQCFKSA-N
MW429.95 g/mol
LogP3.75
Rot. Bonds4

About 7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione

7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione (PubChem CID 1385778) has the molecular formula C22H28ClN5O2 and a molecular weight of 429.95 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione
PubChem CID1385778
Molecular FormulaC22H28ClN5O2
Molecular Weight429.95 g/mol
Exact Mass429.19
IUPAC Name7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione
SMILESC[C@H]1C[C@@H](Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)CC(C)(C)C1
InChIInChI=1S/C22H28ClN5O2/c1-13-9-15(11-22(2,3)10-13)24-20-25-18-17(19(29)26-21(30)27(18)4)28(20)12-14-7-5-6-8-16(14)23/h5-8,13,15H,9-12H2,1-4H3,(H,24,25)(H,26,29,30)/t13-,15+/m0/s1
InChIKeyKJTBTGMIECEPBR-DZGCQCFKSA-N
XLogP3.75
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione with MolForge

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Related Compounds

3-methyl-7-(2-methylprop-2-enyl)-8-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione
CID 7006423
3-methyl-7-(2-methylprop-2-enyl)-8-[[(1S,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione
CID 7006425
7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R)-1-phenylethyl]amino]purine-2,6-dione
CID 7120075
7-[(2-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione
CID 18523857
7-[(2-chlorophenyl)methyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
CID 986806
8-(2-benzylidenehydrazinyl)-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 171133682
7-[(2-chlorophenyl)methyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
CID 3153000
7-[(2-chlorophenyl)methyl]-8-[(4-ethylpiperazin-1-yl)methyl]-3-methylpurine-2,6-dione
CID 4898223
7-[(2-chlorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione
CID 29054725
8-[(2-chlorophenyl)methylamino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 3856941
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 4902750
7-[(2-chlorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855782

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione (CID 1385778) is 7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione is C[C@H]1C[C@@H](Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)CC(C)(C)C1.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione?
The InChIKey is KJTBTGMIECEPBR-DZGCQCFKSA-N. The full InChI is InChI=1S/C22H28ClN5O2/c1-13-9-15(11-22(2,3)10-13)24-20-25-18-17(19(29)26-21(30)27(18)4)28(20)12-14-7-5-6-8-16(14)23/h5-8,13,15H,9-12H2,1-4H3,(H,24,25)(H,26,29,30)/t13-,15+/m0/s1.
What are the key properties of 7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione?
7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione has a molecular weight of 429.95 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione is sourced from PubChem (CID 1385778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).