[4-[5-[[7-[2-[4-(1,4-dihydropyrimidin-4-yl)anilino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]pyrimidin-2-yl]phenyl]-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-oxoazanium

C38H35N14O6+ — CID 123954809

IUPAC[4-[5-[[7-[2-[4-(1,4-dihydropyrimidin-4-yl)anilino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]pyrimidin-2-yl]phenyl]-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-oxoazanium
SMILESCn1c(=O)c2c(ncn2CC[N+](=O)c2ccc(-c3ncc(Cn4c(=O)c5c(ncn5CC(=O)Nc5ccc(C6C=CNC=N6)cc5)n(C)c4=O)cn3)cc2)n(C)c1=O
InChIInChI=1S/C38H34N14O6/c1-46-33-30(35(54)48(3)37(46)56)49(21-43-33)14-15-52(58)27-10-6-25(7-11-27)32-40-16-23(17-41-32)18-51-36(55)31-34(47(2)38(51)57)44-22-50(31)19-29(53)45-26-8-4-24(5-9-26)28-12-13-39-20-42-28/h4-13,16-17,20-22,28H,14-15,18-19H2,1-3H3,(H-,39,42,45,53)/p+1
InChIKeyWAOAZGBCKXXSMA-UHFFFAOYSA-O
MW783.79 g/mol
LogP1.08
Rot. Bonds11

About [4-[5-[[7-[2-[4-(1,4-dihydropyrimidin-4-yl)anilino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]pyrimidin-2-yl]phenyl]-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-oxoazanium

[4-[5-[[7-[2-[4-(1,4-dihydropyrimidin-4-yl)anilino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]pyrimidin-2-yl]phenyl]-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-oxoazanium (PubChem CID 123954809) has the molecular formula C38H35N14O6+ and a molecular weight of 783.79 g/mol. Its IUPAC name is [4-[5-[[7-[2-[4-(1,4-dihydropyrimidin-4-yl)anilino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]pyrimidin-2-yl]phenyl]-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-oxoazanium.

Molecular Properties

Compound Name[4-[5-[[7-[2-[4-(1,4-dihydropyrimidin-4-yl)anilino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]pyrimidin-2-yl]phenyl]-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-oxoazanium
PubChem CID123954809
Molecular FormulaC38H35N14O6+
Molecular Weight783.79 g/mol
Exact Mass783.29
IUPAC Name[4-[5-[[7-[2-[4-(1,4-dihydropyrimidin-4-yl)anilino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]pyrimidin-2-yl]phenyl]-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-oxoazanium
SMILESCn1c(=O)c2c(ncn2CC[N+](=O)c2ccc(-c3ncc(Cn4c(=O)c5c(ncn5CC(=O)Nc5ccc(C6C=CNC=N6)cc5)n(C)c4=O)cn3)cc2)n(C)c1=O
InChIInChI=1S/C38H34N14O6/c1-46-33-30(35(54)48(3)37(46)56)49(21-43-33)14-15-52(58)27-10-6-25(7-11-27)32-40-16-23(17-41-32)18-51-36(55)31-34(47(2)38(51)57)44-22-50(31)19-29(53)45-26-8-4-24(5-9-26)28-12-13-39-20-42-28/h4-13,16-17,20-22,28H,14-15,18-19H2,1-3H3,(H-,39,42,45,53)/p+1
InChIKeyWAOAZGBCKXXSMA-UHFFFAOYSA-O
XLogP1.08
TPSA222.99 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.79
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [4-[5-[[7-[2-[4-(1,4-dihydropyrimidin-4-yl)anilino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]pyrimidin-2-yl]phenyl]-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-oxoazanium with MolForge

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Related Compounds

Psb-KD107
CID 44437220
2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 44431994
Pyrrolo[2,3-d]pyrimidine derivative 10
CID 53378895
(R)-8-(3-aminopiperidin-1-yl)-1-(isoquinolin-1-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-1H-purine-2,6(3H,7H)-dione
CID 24749925
(S)-8-(3-aminopiperidin-1-yl)-1-(isoquinolin-1-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-1H-purine-2,6(3H,7H)-dione
CID 24750279
8-[1-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 44236420
N-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]pyrazine-2-carboxamide
CID 57394933
2-[(3R)-3-aminopiperidin-1-yl]-3-(3-methylbut-2-enyl)-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one
CID 57406805
2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one
CID 57406990
2-[(3R)-3-aminopiperidin-1-yl]-3-methyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one
CID 57406994
(2S)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768631
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]propyl]purine-2,6-dione
CID 132585244

Frequently Asked Questions

What is the IUPAC name of [4-[5-[[7-[2-[4-(1,4-dihydropyrimidin-4-yl)anilino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]pyrimidin-2-yl]phenyl]-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-oxoazanium?
The IUPAC name of [4-[5-[[7-[2-[4-(1,4-dihydropyrimidin-4-yl)anilino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]pyrimidin-2-yl]phenyl]-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-oxoazanium (CID 123954809) is [4-[5-[[7-[2-[4-(1,4-dihydropyrimidin-4-yl)anilino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]pyrimidin-2-yl]phenyl]-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-oxoazanium.
What is the SMILES notation for [4-[5-[[7-[2-[4-(1,4-dihydropyrimidin-4-yl)anilino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]pyrimidin-2-yl]phenyl]-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-oxoazanium?
The canonical SMILES for [4-[5-[[7-[2-[4-(1,4-dihydropyrimidin-4-yl)anilino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]pyrimidin-2-yl]phenyl]-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-oxoazanium is Cn1c(=O)c2c(ncn2CC[N+](=O)c2ccc(-c3ncc(Cn4c(=O)c5c(ncn5CC(=O)Nc5ccc(C6C=CNC=N6)cc5)n(C)c4=O)cn3)cc2)n(C)c1=O.
What is the InChIKey of [4-[5-[[7-[2-[4-(1,4-dihydropyrimidin-4-yl)anilino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]pyrimidin-2-yl]phenyl]-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-oxoazanium?
The InChIKey is WAOAZGBCKXXSMA-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H34N14O6/c1-46-33-30(35(54)48(3)37(46)56)49(21-43-33)14-15-52(58)27-10-6-25(7-11-27)32-40-16-23(17-41-32)18-51-36(55)31-34(47(2)38(51)57)44-22-50(31)19-29(53)45-26-8-4-24(5-9-26)28-12-13-39-20-42-28/h4-13,16-17,20-22,28H,14-15,18-19H2,1-3H3,(H-,39,42,45,53)/p+1.
What are the key properties of [4-[5-[[7-[2-[4-(1,4-dihydropyrimidin-4-yl)anilino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]pyrimidin-2-yl]phenyl]-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-oxoazanium?
[4-[5-[[7-[2-[4-(1,4-dihydropyrimidin-4-yl)anilino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]pyrimidin-2-yl]phenyl]-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-oxoazanium has a molecular weight of 783.79 g/mol, XLogP of 1.08, 11 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[[7-[2-[4-(1,4-dihydropyrimidin-4-yl)anilino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]pyrimidin-2-yl]phenyl]-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-oxoazanium is sourced from PubChem (CID 123954809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).