2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[5-[[7-[2-[[4-(2-methoxyphenyl)-1-methylcyclohexa-2,4-dien-1-yl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]-2-methylphenyl]phenyl]acetamide

C45H44N10O7 — CID 123992655

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[5-[[7-[2-[[4-(2-methoxyphenyl)-1-methylcyclohexa-2,4-dien-1-yl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]-2-methylphenyl]phenyl]acetamide
SMILESCOc1ccccc1C1=CCC(C)(NC(=O)Cn2cnc3c2c(=O)n(Cc2ccc(C)c(-c4ccc(NC(=O)Cn5cnc6c5c(=O)n(C)c(=O)n6C)cc4)c2)c(=O)n3C)C=C1
InChIInChI=1S/C45H44N10O7/c1-27-11-12-28(21-33(27)29-13-15-31(16-14-29)48-35(56)23-53-25-46-39-37(53)41(58)52(5)43(60)50(39)3)22-55-42(59)38-40(51(4)44(55)61)47-26-54(38)24-36(57)49-45(2)19-17-30(18-20-45)32-9-7-8-10-34(32)62-6/h7-19,21,25-26H,20,22-24H2,1-6H3,(H,48,56)(H,49,57)
InChIKeyLLAVXYOEJKUSOK-UHFFFAOYSA-N
MW836.91 g/mol
LogP3.23
Rot. Bonds11

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[5-[[7-[2-[[4-(2-methoxyphenyl)-1-methylcyclohexa-2,4-dien-1-yl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]-2-methylphenyl]phenyl]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[5-[[7-[2-[[4-(2-methoxyphenyl)-1-methylcyclohexa-2,4-dien-1-yl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]-2-methylphenyl]phenyl]acetamide (PubChem CID 123992655) has the molecular formula C45H44N10O7 and a molecular weight of 836.91 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[5-[[7-[2-[[4-(2-methoxyphenyl)-1-methylcyclohexa-2,4-dien-1-yl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]-2-methylphenyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[5-[[7-[2-[[4-(2-methoxyphenyl)-1-methylcyclohexa-2,4-dien-1-yl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]-2-methylphenyl]phenyl]acetamide
PubChem CID123992655
Molecular FormulaC45H44N10O7
Molecular Weight836.91 g/mol
Exact Mass836.34
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[5-[[7-[2-[[4-(2-methoxyphenyl)-1-methylcyclohexa-2,4-dien-1-yl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]-2-methylphenyl]phenyl]acetamide
SMILESCOc1ccccc1C1=CCC(C)(NC(=O)Cn2cnc3c2c(=O)n(Cc2ccc(C)c(-c4ccc(NC(=O)Cn5cnc6c5c(=O)n(C)c(=O)n6C)cc4)c2)c(=O)n3C)C=C1
InChIInChI=1S/C45H44N10O7/c1-27-11-12-28(21-33(27)29-13-15-31(16-14-29)48-35(56)23-53-25-46-39-37(53)41(58)52(5)43(60)50(39)3)22-55-42(59)38-40(51(4)44(55)61)47-26-54(38)24-36(57)49-45(2)19-17-30(18-20-45)32-9-7-8-10-34(32)62-6/h7-19,21,25-26H,20,22-24H2,1-6H3,(H,48,56)(H,49,57)
InChIKeyLLAVXYOEJKUSOK-UHFFFAOYSA-N
XLogP3.23
TPSA191.07 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.91
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[5-[[7-[2-[[4-(2-methoxyphenyl)-1-methylcyclohexa-2,4-dien-1-yl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]-2-methylphenyl]phenyl]acetamide with MolForge

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Related Compounds

8-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-1,3-dimethyl-7-(3-methylbenzyl)-3,7-dihydro-1H-purine-2,6-dione
CID 2991940
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(3-methoxyphenyl)acetamide
CID 3976160
8-((4-(4-methoxyphenyl)piperazin-1-yl)methyl)-3-methyl-7-(2-methylbenzyl)-1H-purine-2,6(3H,7H)-dione
CID 16009902
7-Benzyl-8-(4-(4-methoxy-PH)-1-piperazinyl)-3-ME-3,7-dihydro-1H-purine-2,6-dione
CID 1100148
8-(4-(4-methoxyphenyl)piperazin-1-yl)-3-methyl-7-(3-methylbenzyl)-1H-purine-2,6(3H,7H)-dione
CID 646003
8-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-3-methyl-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3239501
8-((4-(4-methoxyphenyl)piperazin-1-yl)methyl)-1,3-dimethyl-7-(2-methylbenzyl)-1H-purine-2,6(3H,7H)-dione
CID 4972490
8-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
CID 10370207
8-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-3-methyl-7-[(4-methylphenyl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 16009900
8-(4-(2,5-Dimethylbenzyl)piperazin-1-yl)-1-(2-fluorobenzyl)-7-(4-methoxybenzyl)-3-methyl-1h-purine-2,6(3h,7h)-dione
CID 155409988
1-[2-Fluoro-4-[2-(methylaminomethyl)phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one
CID 18753866
1-[2-Fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one
CID 18753878

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[5-[[7-[2-[[4-(2-methoxyphenyl)-1-methylcyclohexa-2,4-dien-1-yl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]-2-methylphenyl]phenyl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[5-[[7-[2-[[4-(2-methoxyphenyl)-1-methylcyclohexa-2,4-dien-1-yl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]-2-methylphenyl]phenyl]acetamide (CID 123992655) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[5-[[7-[2-[[4-(2-methoxyphenyl)-1-methylcyclohexa-2,4-dien-1-yl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]-2-methylphenyl]phenyl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[5-[[7-[2-[[4-(2-methoxyphenyl)-1-methylcyclohexa-2,4-dien-1-yl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]-2-methylphenyl]phenyl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[5-[[7-[2-[[4-(2-methoxyphenyl)-1-methylcyclohexa-2,4-dien-1-yl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]-2-methylphenyl]phenyl]acetamide is COc1ccccc1C1=CCC(C)(NC(=O)Cn2cnc3c2c(=O)n(Cc2ccc(C)c(-c4ccc(NC(=O)Cn5cnc6c5c(=O)n(C)c(=O)n6C)cc4)c2)c(=O)n3C)C=C1.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[5-[[7-[2-[[4-(2-methoxyphenyl)-1-methylcyclohexa-2,4-dien-1-yl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]-2-methylphenyl]phenyl]acetamide?
The InChIKey is LLAVXYOEJKUSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44N10O7/c1-27-11-12-28(21-33(27)29-13-15-31(16-14-29)48-35(56)23-53-25-46-39-37(53)41(58)52(5)43(60)50(39)3)22-55-42(59)38-40(51(4)44(55)61)47-26-54(38)24-36(57)49-45(2)19-17-30(18-20-45)32-9-7-8-10-34(32)62-6/h7-19,21,25-26H,20,22-24H2,1-6H3,(H,48,56)(H,49,57).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[5-[[7-[2-[[4-(2-methoxyphenyl)-1-methylcyclohexa-2,4-dien-1-yl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]-2-methylphenyl]phenyl]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[5-[[7-[2-[[4-(2-methoxyphenyl)-1-methylcyclohexa-2,4-dien-1-yl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]-2-methylphenyl]phenyl]acetamide has a molecular weight of 836.91 g/mol, XLogP of 3.23, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[5-[[7-[2-[[4-(2-methoxyphenyl)-1-methylcyclohexa-2,4-dien-1-yl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]-2-methylphenyl]phenyl]acetamide is sourced from PubChem (CID 123992655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).