8-[[(1R,2S)-2-aminocyclohexyl]amino]-7-benzyl-3-methyl-1-phenacylpurine-2,6-dione

C27H30N6O3 — CID 69302777

IUPAC8-[[(1R,2S)-2-aminocyclohexyl]amino]-7-benzyl-3-methyl-1-phenacylpurine-2,6-dione
SMILESCn1c(=O)n(CC(=O)c2ccccc2)c(=O)c2c1nc(N[C@@H]1CCCC[C@@H]1N)n2Cc1ccccc1
InChIInChI=1S/C27H30N6O3/c1-31-24-23(25(35)33(27(31)36)17-22(34)19-12-6-3-7-13-19)32(16-18-10-4-2-5-11-18)26(30-24)29-21-15-9-8-14-20(21)28/h2-7,10-13,20-21H,8-9,14-17,28H2,1H3,(H,29,30)/t20-,21+/m0/s1
InChIKeyHSTHDIDMBDRWBD-LEWJYISDSA-N
MW486.58 g/mol
LogP2.51
Rot. Bonds7

About 8-[[(1R,2S)-2-aminocyclohexyl]amino]-7-benzyl-3-methyl-1-phenacylpurine-2,6-dione

8-[[(1R,2S)-2-aminocyclohexyl]amino]-7-benzyl-3-methyl-1-phenacylpurine-2,6-dione (PubChem CID 69302777) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 8-[[(1R,2S)-2-aminocyclohexyl]amino]-7-benzyl-3-methyl-1-phenacylpurine-2,6-dione.

Molecular Properties

Compound Name8-[[(1R,2S)-2-aminocyclohexyl]amino]-7-benzyl-3-methyl-1-phenacylpurine-2,6-dione
PubChem CID69302777
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Name8-[[(1R,2S)-2-aminocyclohexyl]amino]-7-benzyl-3-methyl-1-phenacylpurine-2,6-dione
SMILESCn1c(=O)n(CC(=O)c2ccccc2)c(=O)c2c1nc(N[C@@H]1CCCC[C@@H]1N)n2Cc1ccccc1
InChIInChI=1S/C27H30N6O3/c1-31-24-23(25(35)33(27(31)36)17-22(34)19-12-6-3-7-13-19)32(16-18-10-4-2-5-11-18)26(30-24)29-21-15-9-8-14-20(21)28/h2-7,10-13,20-21H,8-9,14-17,28H2,1H3,(H,29,30)/t20-,21+/m0/s1
InChIKeyHSTHDIDMBDRWBD-LEWJYISDSA-N
XLogP2.51
TPSA116.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-[[(1R,2S)-2-aminocyclohexyl]amino]-7-benzyl-3-methyl-1-phenacylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[8-[(2-aminocyclohexyl)amino]-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile
CID 59106883
7-benzyl-8-bromo-3-methyl-1-phenacylpurine-2,6-dione
CID 22508576
8-[[(1S,2R)-2-aminocyclohexyl]amino]-1-[(2-aminophenyl)methyl]-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione
CID 67562630
2-[[8-[[(1R,2S)-2-aminocycloheptyl]amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 70030791
8-[[(1S,2R)-2-aminocyclohexyl]methoxy]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
CID 11533082
8-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethylpurine-2,6-dione
CID 59106873
8-[[(1R,2S)-2-aminocyclohexyl]amino]-3-benzyl-7-[(2-chlorophenyl)methyl]purine-2,6-dione
CID 70033016
8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 59990719
8-(3-aminoazepan-1-yl)-7-(cyclohex-2-en-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione
CID 142881428
8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 22508586
8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-bromophenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 10120088
8-(2-aminoethylamino)-1,7-dibenzyl-3-methylpurine-2,6-dione
CID 5037021

Frequently Asked Questions

What is the IUPAC name of 8-[[(1R,2S)-2-aminocyclohexyl]amino]-7-benzyl-3-methyl-1-phenacylpurine-2,6-dione?
The IUPAC name of 8-[[(1R,2S)-2-aminocyclohexyl]amino]-7-benzyl-3-methyl-1-phenacylpurine-2,6-dione (CID 69302777) is 8-[[(1R,2S)-2-aminocyclohexyl]amino]-7-benzyl-3-methyl-1-phenacylpurine-2,6-dione.
What is the SMILES notation for 8-[[(1R,2S)-2-aminocyclohexyl]amino]-7-benzyl-3-methyl-1-phenacylpurine-2,6-dione?
The canonical SMILES for 8-[[(1R,2S)-2-aminocyclohexyl]amino]-7-benzyl-3-methyl-1-phenacylpurine-2,6-dione is Cn1c(=O)n(CC(=O)c2ccccc2)c(=O)c2c1nc(N[C@@H]1CCCC[C@@H]1N)n2Cc1ccccc1.
What is the InChIKey of 8-[[(1R,2S)-2-aminocyclohexyl]amino]-7-benzyl-3-methyl-1-phenacylpurine-2,6-dione?
The InChIKey is HSTHDIDMBDRWBD-LEWJYISDSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-31-24-23(25(35)33(27(31)36)17-22(34)19-12-6-3-7-13-19)32(16-18-10-4-2-5-11-18)26(30-24)29-21-15-9-8-14-20(21)28/h2-7,10-13,20-21H,8-9,14-17,28H2,1H3,(H,29,30)/t20-,21+/m0/s1.
What are the key properties of 8-[[(1R,2S)-2-aminocyclohexyl]amino]-7-benzyl-3-methyl-1-phenacylpurine-2,6-dione?
8-[[(1R,2S)-2-aminocyclohexyl]amino]-7-benzyl-3-methyl-1-phenacylpurine-2,6-dione has a molecular weight of 486.58 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(1R,2S)-2-aminocyclohexyl]amino]-7-benzyl-3-methyl-1-phenacylpurine-2,6-dione is sourced from PubChem (CID 69302777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).