methyl 3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]amino]cyclopentane-1-carboxylate

C21H25Cl2N5O4 — CID 129269494

IUPACmethyl 3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1CCC(NC2=NC3C(C(=O)N(Cc4ccc(Cl)c(Cl)c4)C(=O)N3C)N2C)C1
InChIInChI=1S/C21H25Cl2N5O4/c1-26-16-17(25-20(26)24-13-6-5-12(9-13)19(30)32-3)27(2)21(31)28(18(16)29)10-11-4-7-14(22)15(23)8-11/h4,7-8,12-13,16-17H,5-6,9-10H2,1-3H3,(H,24,25)
InChIKeyWRWTTXZSRSJCQN-UHFFFAOYSA-N
MW482.37 g/mol
LogP2.31
Rot. Bonds4

About methyl 3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]amino]cyclopentane-1-carboxylate

methyl 3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]amino]cyclopentane-1-carboxylate (PubChem CID 129269494) has the molecular formula C21H25Cl2N5O4 and a molecular weight of 482.37 g/mol. Its IUPAC name is methyl 3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]amino]cyclopentane-1-carboxylate
PubChem CID129269494
Molecular FormulaC21H25Cl2N5O4
Molecular Weight482.37 g/mol
Exact Mass481.13
IUPAC Namemethyl 3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1CCC(NC2=NC3C(C(=O)N(Cc4ccc(Cl)c(Cl)c4)C(=O)N3C)N2C)C1
InChIInChI=1S/C21H25Cl2N5O4/c1-26-16-17(25-20(26)24-13-6-5-12(9-13)19(30)32-3)27(2)21(31)28(18(16)29)10-11-4-7-14(22)15(23)8-11/h4,7-8,12-13,16-17H,5-6,9-10H2,1-3H3,(H,24,25)
InChIKeyWRWTTXZSRSJCQN-UHFFFAOYSA-N
XLogP2.31
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.37
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]amino]cyclopentane-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]amino]cyclopentane-1-carboxylate?
The IUPAC name of methyl 3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]amino]cyclopentane-1-carboxylate (CID 129269494) is methyl 3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]amino]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]amino]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]amino]cyclopentane-1-carboxylate is COC(=O)C1CCC(NC2=NC3C(C(=O)N(Cc4ccc(Cl)c(Cl)c4)C(=O)N3C)N2C)C1.
What is the InChIKey of methyl 3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]amino]cyclopentane-1-carboxylate?
The InChIKey is WRWTTXZSRSJCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N5O4/c1-26-16-17(25-20(26)24-13-6-5-12(9-13)19(30)32-3)27(2)21(31)28(18(16)29)10-11-4-7-14(22)15(23)8-11/h4,7-8,12-13,16-17H,5-6,9-10H2,1-3H3,(H,24,25).
What are the key properties of methyl 3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]amino]cyclopentane-1-carboxylate?
methyl 3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]amino]cyclopentane-1-carboxylate has a molecular weight of 482.37 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 129269494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).