(1S)-2-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid

C20H21Cl2N5O4 — CID 145335932

IUPAC(1S)-2-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid
SMILESCn1c(NC2CCC[C@@H]2C(=O)O)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIInChI=1S/C20H21Cl2N5O4/c1-25-15-16(24-19(25)23-14-5-3-4-11(14)18(29)30)26(2)20(31)27(17(15)28)9-10-6-7-12(21)13(22)8-10/h6-8,11,14H,3-5,9H2,1-2H3,(H,23,24)(H,29,30)/t11-,14?/m0/s1
InChIKeyVDNNXDLJRIFIKE-ZSOXZCCMSA-N
MW466.33 g/mol
LogP2.45
Rot. Bonds5

About (1S)-2-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid

(1S)-2-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid (PubChem CID 145335932) has the molecular formula C20H21Cl2N5O4 and a molecular weight of 466.33 g/mol. Its IUPAC name is (1S)-2-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid
PubChem CID145335932
Molecular FormulaC20H21Cl2N5O4
Molecular Weight466.33 g/mol
Exact Mass465.10
IUPAC Name(1S)-2-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid
SMILESCn1c(NC2CCC[C@@H]2C(=O)O)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIInChI=1S/C20H21Cl2N5O4/c1-25-15-16(24-19(25)23-14-5-3-4-11(14)18(29)30)26(2)20(31)27(17(15)28)9-10-6-7-12(21)13(22)8-10/h6-8,11,14H,3-5,9H2,1-2H3,(H,23,24)(H,29,30)/t11-,14?/m0/s1
InChIKeyVDNNXDLJRIFIKE-ZSOXZCCMSA-N
XLogP2.45
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.33
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S)-2-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid 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-[(3,4-dichlorophenyl)methyl]-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione
CID 129268805
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-[[(3S)-3-[hydroxy(methoxy)methyl]cyclohexyl]amino]-3,7-dimethylpurine-2,6-dione
CID 145335851
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-[[3-(1-hydroxyethyl)cyclopentyl]amino]-3,7-dimethylpurine-2,6-dione
CID 129249844
(1S)-2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid
CID 129250297
3-[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]cyclobutane-1-carboxylic acid
CID 129249996
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]-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,7-dimethylpurine-2,6-dione
CID 7006959

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of (1S)-2-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid (CID 145335932) is (1S)-2-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S)-2-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for (1S)-2-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid is Cn1c(NC2CCC[C@@H]2C(=O)O)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C.
What is the InChIKey of (1S)-2-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is VDNNXDLJRIFIKE-ZSOXZCCMSA-N. The full InChI is InChI=1S/C20H21Cl2N5O4/c1-25-15-16(24-19(25)23-14-5-3-4-11(14)18(29)30)26(2)20(31)27(17(15)28)9-10-6-7-12(21)13(22)8-10/h6-8,11,14H,3-5,9H2,1-2H3,(H,23,24)(H,29,30)/t11-,14?/m0/s1.
What are the key properties of (1S)-2-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid?
(1S)-2-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 466.33 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 145335932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).