1-[(3,4-dichlorophenyl)methyl]-8-[[3-(1-hydroxyethyl)cyclopentyl]amino]-3,7-dimethylpurine-2,6-dione

C21H25Cl2N5O3 — CID 129249844

IUPAC1-[(3,4-dichlorophenyl)methyl]-8-[[3-(1-hydroxyethyl)cyclopentyl]amino]-3,7-dimethylpurine-2,6-dione
SMILESCC(O)C1CCC(Nc2nc3c(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c(=O)n3C)n2C)C1
InChIInChI=1S/C21H25Cl2N5O3/c1-11(29)13-5-6-14(9-13)24-20-25-18-17(26(20)2)19(30)28(21(31)27(18)3)10-12-4-7-15(22)16(23)8-12/h4,7-8,11,13-14,29H,5-6,9-10H2,1-3H3,(H,24,25)
InChIKeyGQDBDYUWGLHGRW-UHFFFAOYSA-N
MW466.37 g/mol
LogP2.75
Rot. Bonds5

About 1-[(3,4-dichlorophenyl)methyl]-8-[[3-(1-hydroxyethyl)cyclopentyl]amino]-3,7-dimethylpurine-2,6-dione

1-[(3,4-dichlorophenyl)methyl]-8-[[3-(1-hydroxyethyl)cyclopentyl]amino]-3,7-dimethylpurine-2,6-dione (PubChem CID 129249844) has the molecular formula C21H25Cl2N5O3 and a molecular weight of 466.37 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-8-[[3-(1-hydroxyethyl)cyclopentyl]amino]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-8-[[3-(1-hydroxyethyl)cyclopentyl]amino]-3,7-dimethylpurine-2,6-dione
PubChem CID129249844
Molecular FormulaC21H25Cl2N5O3
Molecular Weight466.37 g/mol
Exact Mass465.13
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-8-[[3-(1-hydroxyethyl)cyclopentyl]amino]-3,7-dimethylpurine-2,6-dione
SMILESCC(O)C1CCC(Nc2nc3c(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c(=O)n3C)n2C)C1
InChIInChI=1S/C21H25Cl2N5O3/c1-11(29)13-5-6-14(9-13)24-20-25-18-17(26(20)2)19(30)28(21(31)27(18)3)10-12-4-7-15(22)16(23)8-12/h4,7-8,11,13-14,29H,5-6,9-10H2,1-3H3,(H,24,25)
InChIKeyGQDBDYUWGLHGRW-UHFFFAOYSA-N
XLogP2.75
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(3,4-dichlorophenyl)methyl]-8-[[3-(1-hydroxyethyl)cyclopentyl]amino]-3,7-dimethylpurine-2,6-dione with MolForge

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Related Compounds

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]-3,7-dimethyl-8-(oxetan-3-ylamino)purine-2,6-dione
CID 129249569
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-(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-[(3,4-dichlorophenyl)methyl]-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione
CID 129268805
(1S)-2-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid
CID 145335932
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-[(4-chlorophenyl)methylamino]-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 3779306
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(1H-pyrazol-4-ylamino)purine-2,6-dione
CID 129269242
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione
CID 3692949
3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]propanenitrile
CID 129249568

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-8-[[3-(1-hydroxyethyl)cyclopentyl]amino]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-8-[[3-(1-hydroxyethyl)cyclopentyl]amino]-3,7-dimethylpurine-2,6-dione (CID 129249844) is 1-[(3,4-dichlorophenyl)methyl]-8-[[3-(1-hydroxyethyl)cyclopentyl]amino]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-8-[[3-(1-hydroxyethyl)cyclopentyl]amino]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-8-[[3-(1-hydroxyethyl)cyclopentyl]amino]-3,7-dimethylpurine-2,6-dione is CC(O)C1CCC(Nc2nc3c(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c(=O)n3C)n2C)C1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-8-[[3-(1-hydroxyethyl)cyclopentyl]amino]-3,7-dimethylpurine-2,6-dione?
The InChIKey is GQDBDYUWGLHGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N5O3/c1-11(29)13-5-6-14(9-13)24-20-25-18-17(26(20)2)19(30)28(21(31)27(18)3)10-12-4-7-15(22)16(23)8-12/h4,7-8,11,13-14,29H,5-6,9-10H2,1-3H3,(H,24,25).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-8-[[3-(1-hydroxyethyl)cyclopentyl]amino]-3,7-dimethylpurine-2,6-dione?
1-[(3,4-dichlorophenyl)methyl]-8-[[3-(1-hydroxyethyl)cyclopentyl]amino]-3,7-dimethylpurine-2,6-dione has a molecular weight of 466.37 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-8-[[3-(1-hydroxyethyl)cyclopentyl]amino]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 129249844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).