methyl 2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetate

C26H27Cl2N5O4 — CID 129267960

IUPACmethyl 2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCOC(=O)CC1CCc2ccc(NC3=NC4C(C(=O)N(Cc5ccc(Cl)c(Cl)c5)C(=O)N4C)N3C)cc21
InChIInChI=1S/C26H27Cl2N5O4/c1-31-22-23(32(2)26(36)33(24(22)35)13-14-4-9-19(27)20(28)10-14)30-25(31)29-17-8-7-15-5-6-16(18(15)12-17)11-21(34)37-3/h4,7-10,12,16,22-23H,5-6,11,13H2,1-3H3,(H,29,30)
InChIKeyBGHCASBTVDGKFG-UHFFFAOYSA-N
MW544.44 g/mol
LogP4.09
Rot. Bonds5

About methyl 2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetate

methyl 2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetate (PubChem CID 129267960) has the molecular formula C26H27Cl2N5O4 and a molecular weight of 544.44 g/mol. Its IUPAC name is methyl 2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetate
PubChem CID129267960
Molecular FormulaC26H27Cl2N5O4
Molecular Weight544.44 g/mol
Exact Mass543.14
IUPAC Namemethyl 2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCOC(=O)CC1CCc2ccc(NC3=NC4C(C(=O)N(Cc5ccc(Cl)c(Cl)c5)C(=O)N4C)N3C)cc21
InChIInChI=1S/C26H27Cl2N5O4/c1-31-22-23(32(2)26(36)33(24(22)35)13-14-4-9-19(27)20(28)10-14)30-25(31)29-17-8-7-15-5-6-16(18(15)12-17)11-21(34)37-3/h4,7-10,12,16,22-23H,5-6,11,13H2,1-3H3,(H,29,30)
InChIKeyBGHCASBTVDGKFG-UHFFFAOYSA-N
XLogP4.09
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.44
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetate?
The IUPAC name of methyl 2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetate (CID 129267960) is methyl 2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetate.
What is the SMILES notation for methyl 2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetate?
The canonical SMILES for methyl 2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetate is COC(=O)CC1CCc2ccc(NC3=NC4C(C(=O)N(Cc5ccc(Cl)c(Cl)c5)C(=O)N4C)N3C)cc21.
What is the InChIKey of methyl 2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetate?
The InChIKey is BGHCASBTVDGKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N5O4/c1-31-22-23(32(2)26(36)33(24(22)35)13-14-4-9-19(27)20(28)10-14)30-25(31)29-17-8-7-15-5-6-16(18(15)12-17)11-21(34)37-3/h4,7-10,12,16,22-23H,5-6,11,13H2,1-3H3,(H,29,30).
What are the key properties of methyl 2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetate?
methyl 2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetate has a molecular weight of 544.44 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetate is sourced from PubChem (CID 129267960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).