8-[[(1S,3R)-3-hydroxycyclopentyl]amino]-1-[(5-methoxy-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione

C23H28N6O4 — CID 129268842

IUPAC8-[[(1S,3R)-3-hydroxycyclopentyl]amino]-1-[(5-methoxy-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCOc1ccc2c(c1)cc(Cn1c(=O)c3c(nc(N[C@H]4CC[C@@H](O)C4)n3C)n(C)c1=O)n2C
InChIInChI=1S/C23H28N6O4/c1-26-15(9-13-10-17(33-4)7-8-18(13)26)12-29-21(31)19-20(28(3)23(29)32)25-22(27(19)2)24-14-5-6-16(30)11-14/h7-10,14,16,30H,5-6,11-12H2,1-4H3,(H,24,25)/t14-,16+/m0/s1
InChIKeyKLRMYXDIMUMLFI-GOEBONIOSA-N
MW452.52 g/mol
LogP1.31
Rot. Bonds5

About 8-[[(1S,3R)-3-hydroxycyclopentyl]amino]-1-[(5-methoxy-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione

8-[[(1S,3R)-3-hydroxycyclopentyl]amino]-1-[(5-methoxy-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 129268842) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is 8-[[(1S,3R)-3-hydroxycyclopentyl]amino]-1-[(5-methoxy-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[[(1S,3R)-3-hydroxycyclopentyl]amino]-1-[(5-methoxy-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID129268842
Molecular FormulaC23H28N6O4
Molecular Weight452.52 g/mol
Exact Mass452.22
IUPAC Name8-[[(1S,3R)-3-hydroxycyclopentyl]amino]-1-[(5-methoxy-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCOc1ccc2c(c1)cc(Cn1c(=O)c3c(nc(N[C@H]4CC[C@@H](O)C4)n3C)n(C)c1=O)n2C
InChIInChI=1S/C23H28N6O4/c1-26-15(9-13-10-17(33-4)7-8-18(13)26)12-29-21(31)19-20(28(3)23(29)32)25-22(27(19)2)24-14-5-6-16(30)11-14/h7-10,14,16,30H,5-6,11-12H2,1-4H3,(H,24,25)/t14-,16+/m0/s1
InChIKeyKLRMYXDIMUMLFI-GOEBONIOSA-N
XLogP1.31
TPSA108.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 8-[[(1S,3R)-3-hydroxycyclopentyl]amino]-1-[(5-methoxy-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-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

1-(1H-benzimidazol-2-ylmethyl)-8-[[(1S,3R)-3-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione
CID 129249648
1-[(3,4-dichlorophenyl)methyl]-8-[[3-(1-hydroxyethyl)cyclopentyl]amino]-3,7-dimethylpurine-2,6-dione
CID 129249844
1-[(3,4-dichlorophenyl)methyl]-8-[[(3S)-3-[hydroxy(methoxy)methyl]cyclohexyl]amino]-3,7-dimethylpurine-2,6-dione
CID 145335851
1-[(3,4-dichlorophenyl)methyl]-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione
CID 129268805
cis-(1R,3S)-3-[[1-(1-benzothiophen-5-ylmethyl)-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid
CID 129269237
8-bromo-1-[(5-chloro-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129250118
8-(azetidin-3-ylamino)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129250482
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(oxetan-3-ylamino)purine-2,6-dione
CID 129249569
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(pyrrolidin-3-ylamino)purine-2,6-dione
CID 129269232
1-[(3,4-dichlorophenyl)methyl]-8-[(3-hydroxy-3-methylcyclopentyl)amino]-3,7-dimethylpurine-2,6-dione
CID 129249426
1-[(4-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3,7-dimethylpurine-2,6-dione
CID 662386
(1S)-2-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid
CID 145335932

Frequently Asked Questions

What is the IUPAC name of 8-[[(1S,3R)-3-hydroxycyclopentyl]amino]-1-[(5-methoxy-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-[[(1S,3R)-3-hydroxycyclopentyl]amino]-1-[(5-methoxy-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (CID 129268842) is 8-[[(1S,3R)-3-hydroxycyclopentyl]amino]-1-[(5-methoxy-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[[(1S,3R)-3-hydroxycyclopentyl]amino]-1-[(5-methoxy-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[[(1S,3R)-3-hydroxycyclopentyl]amino]-1-[(5-methoxy-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione is COc1ccc2c(c1)cc(Cn1c(=O)c3c(nc(N[C@H]4CC[C@@H](O)C4)n3C)n(C)c1=O)n2C.
What is the InChIKey of 8-[[(1S,3R)-3-hydroxycyclopentyl]amino]-1-[(5-methoxy-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is KLRMYXDIMUMLFI-GOEBONIOSA-N. The full InChI is InChI=1S/C23H28N6O4/c1-26-15(9-13-10-17(33-4)7-8-18(13)26)12-29-21(31)19-20(28(3)23(29)32)25-22(27(19)2)24-14-5-6-16(30)11-14/h7-10,14,16,30H,5-6,11-12H2,1-4H3,(H,24,25)/t14-,16+/m0/s1.
What are the key properties of 8-[[(1S,3R)-3-hydroxycyclopentyl]amino]-1-[(5-methoxy-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
8-[[(1S,3R)-3-hydroxycyclopentyl]amino]-1-[(5-methoxy-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 452.52 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(1S,3R)-3-hydroxycyclopentyl]amino]-1-[(5-methoxy-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 129268842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).