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

C26H25Cl2N5O4 — CID 129249134

IUPACmethyl 2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCOC(=O)CC1CCc2ccc(Nc3nc4c(c(=O)n(Cc5ccc(Cl)c(Cl)c5)c(=O)n4C)n3C)cc21
InChIInChI=1S/C26H25Cl2N5O4/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/h4,7-10,12,16H,5-6,11,13H2,1-3H3,(H,29,30)
InChIKeyYYUOLTCZCKZGPK-UHFFFAOYSA-N
MW542.42 g/mol
LogP4.13
Rot. Bonds6

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

methyl 2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetate (PubChem CID 129249134) has the molecular formula C26H25Cl2N5O4 and a molecular weight of 542.42 g/mol. Its IUPAC name is methyl 2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-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-dioxopurin-8-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetate
PubChem CID129249134
Molecular FormulaC26H25Cl2N5O4
Molecular Weight542.42 g/mol
Exact Mass541.13
IUPAC Namemethyl 2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCOC(=O)CC1CCc2ccc(Nc3nc4c(c(=O)n(Cc5ccc(Cl)c(Cl)c5)c(=O)n4C)n3C)cc21
InChIInChI=1S/C26H25Cl2N5O4/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/h4,7-10,12,16H,5-6,11,13H2,1-3H3,(H,29,30)
InChIKeyYYUOLTCZCKZGPK-UHFFFAOYSA-N
XLogP4.13
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.42
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-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-dioxopurin-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-dioxopurin-8-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetate (CID 129249134) is methyl 2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-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-dioxopurin-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-dioxopurin-8-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetate is COC(=O)CC1CCc2ccc(Nc3nc4c(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-dioxopurin-8-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetate?
The InChIKey is YYUOLTCZCKZGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N5O4/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/h4,7-10,12,16H,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-dioxopurin-8-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetate?
methyl 2-[6-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetate has a molecular weight of 542.42 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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-dioxopurin-8-yl]amino]-2,3-dihydro-1H-inden-1-yl]acetate is sourced from PubChem (CID 129249134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).