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

C25H27ClN6O2 — CID 70033016

IUPAC8-[[(1R,2S)-2-aminocyclohexyl]amino]-3-benzyl-7-[(2-chlorophenyl)methyl]purine-2,6-dione
SMILESN[C@H]1CCCC[C@H]1Nc1nc2c(c(=O)[nH]c(=O)n2Cc2ccccc2)n1Cc1ccccc1Cl
InChIInChI=1S/C25H27ClN6O2/c26-18-11-5-4-10-17(18)15-31-21-22(29-24(31)28-20-13-7-6-12-19(20)27)32(25(34)30-23(21)33)14-16-8-2-1-3-9-16/h1-5,8-11,19-20H,6-7,12-15,27H2,(H,28,29)(H,30,33,34)/t19-,20+/m0/s1
InChIKeyTYBPYDIQHNFIFN-VQTJNVASSA-N
MW478.98 g/mol
LogP3.32
Rot. Bonds6

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

8-[[(1R,2S)-2-aminocyclohexyl]amino]-3-benzyl-7-[(2-chlorophenyl)methyl]purine-2,6-dione (PubChem CID 70033016) has the molecular formula C25H27ClN6O2 and a molecular weight of 478.98 g/mol. Its IUPAC name is 8-[[(1R,2S)-2-aminocyclohexyl]amino]-3-benzyl-7-[(2-chlorophenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-[[(1R,2S)-2-aminocyclohexyl]amino]-3-benzyl-7-[(2-chlorophenyl)methyl]purine-2,6-dione
PubChem CID70033016
Molecular FormulaC25H27ClN6O2
Molecular Weight478.98 g/mol
Exact Mass478.19
IUPAC Name8-[[(1R,2S)-2-aminocyclohexyl]amino]-3-benzyl-7-[(2-chlorophenyl)methyl]purine-2,6-dione
SMILESN[C@H]1CCCC[C@H]1Nc1nc2c(c(=O)[nH]c(=O)n2Cc2ccccc2)n1Cc1ccccc1Cl
InChIInChI=1S/C25H27ClN6O2/c26-18-11-5-4-10-17(18)15-31-21-22(29-24(31)28-20-13-7-6-12-19(20)27)32(25(34)30-23(21)33)14-16-8-2-1-3-9-16/h1-5,8-11,19-20H,6-7,12-15,27H2,(H,28,29)(H,30,33,34)/t19-,20+/m0/s1
InChIKeyTYBPYDIQHNFIFN-VQTJNVASSA-N
XLogP3.32
TPSA110.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

8-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione
CID 59106900
2-[[8-[(2-aminocyclohexyl)amino]-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile
CID 59106883
8-[[(1R,2S)-2-aminocyclohexyl]amino]-7-benzyl-3-methyl-1-phenacylpurine-2,6-dione
CID 69302777
7-[(2-chlorophenyl)methyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
CID 986806
7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione
CID 1385778
7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R)-1-phenylethyl]amino]purine-2,6-dione
CID 7120075
2-[[8-[[(1R,2S)-2-aminocycloheptyl]amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 70030791
2-N-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]cyclohexane-1,2-diamine
CID 71649092
7-[(2-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione
CID 18523857
8-[(2-chlorophenyl)methylamino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 3856941
trans-(1S,2S)-2-N-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]cyclohexane-1,2-diamine
CID 97168851
cis-(1R,2S)-2-N-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]cyclohexane-1,2-diamine
CID 97168853

Frequently Asked Questions

What is the IUPAC name of 8-[[(1R,2S)-2-aminocyclohexyl]amino]-3-benzyl-7-[(2-chlorophenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-[[(1R,2S)-2-aminocyclohexyl]amino]-3-benzyl-7-[(2-chlorophenyl)methyl]purine-2,6-dione (CID 70033016) is 8-[[(1R,2S)-2-aminocyclohexyl]amino]-3-benzyl-7-[(2-chlorophenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-[[(1R,2S)-2-aminocyclohexyl]amino]-3-benzyl-7-[(2-chlorophenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-[[(1R,2S)-2-aminocyclohexyl]amino]-3-benzyl-7-[(2-chlorophenyl)methyl]purine-2,6-dione is N[C@H]1CCCC[C@H]1Nc1nc2c(c(=O)[nH]c(=O)n2Cc2ccccc2)n1Cc1ccccc1Cl.
What is the InChIKey of 8-[[(1R,2S)-2-aminocyclohexyl]amino]-3-benzyl-7-[(2-chlorophenyl)methyl]purine-2,6-dione?
The InChIKey is TYBPYDIQHNFIFN-VQTJNVASSA-N. The full InChI is InChI=1S/C25H27ClN6O2/c26-18-11-5-4-10-17(18)15-31-21-22(29-24(31)28-20-13-7-6-12-19(20)27)32(25(34)30-23(21)33)14-16-8-2-1-3-9-16/h1-5,8-11,19-20H,6-7,12-15,27H2,(H,28,29)(H,30,33,34)/t19-,20+/m0/s1.
What are the key properties of 8-[[(1R,2S)-2-aminocyclohexyl]amino]-3-benzyl-7-[(2-chlorophenyl)methyl]purine-2,6-dione?
8-[[(1R,2S)-2-aminocyclohexyl]amino]-3-benzyl-7-[(2-chlorophenyl)methyl]purine-2,6-dione has a molecular weight of 478.98 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(1R,2S)-2-aminocyclohexyl]amino]-3-benzyl-7-[(2-chlorophenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 70033016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).