[6-[(E)-dimethylaminomethylideneamino]-2-(diphenylcarbamoyloxy)purin-9-yl]methyl formate

C23H21N7O4 — CID 162459056

IUPAC[6-[(E)-dimethylaminomethylideneamino]-2-(diphenylcarbamoyloxy)purin-9-yl]methyl formate
SMILESCN(C)/C=N/c1nc(OC(=O)N(c2ccccc2)c2ccccc2)nc2c1ncn2COC=O
InChIInChI=1S/C23H21N7O4/c1-28(2)13-25-20-19-21(29(14-24-19)15-33-16-31)27-22(26-20)34-23(32)30(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,16H,15H2,1-2H3/b25-13+
InChIKeyFBKBWMTWWMHALP-DHRITJCHSA-N
MW459.47 g/mol
LogP3.52
Rot. Bonds8

About [6-[(E)-dimethylaminomethylideneamino]-2-(diphenylcarbamoyloxy)purin-9-yl]methyl formate

[6-[(E)-dimethylaminomethylideneamino]-2-(diphenylcarbamoyloxy)purin-9-yl]methyl formate (PubChem CID 162459056) has the molecular formula C23H21N7O4 and a molecular weight of 459.47 g/mol. Its IUPAC name is [6-[(E)-dimethylaminomethylideneamino]-2-(diphenylcarbamoyloxy)purin-9-yl]methyl formate.

Molecular Properties

Compound Name[6-[(E)-dimethylaminomethylideneamino]-2-(diphenylcarbamoyloxy)purin-9-yl]methyl formate
PubChem CID162459056
Molecular FormulaC23H21N7O4
Molecular Weight459.47 g/mol
Exact Mass459.17
IUPAC Name[6-[(E)-dimethylaminomethylideneamino]-2-(diphenylcarbamoyloxy)purin-9-yl]methyl formate
SMILESCN(C)/C=N/c1nc(OC(=O)N(c2ccccc2)c2ccccc2)nc2c1ncn2COC=O
InChIInChI=1S/C23H21N7O4/c1-28(2)13-25-20-19-21(29(14-24-19)15-33-16-31)27-22(26-20)34-23(32)30(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,16H,15H2,1-2H3/b25-13+
InChIKeyFBKBWMTWWMHALP-DHRITJCHSA-N
XLogP3.52
TPSA115.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]butan-2-yl] 4-(methylamino)-4-oxobutanoate
CID 162115442
[(2R)-2-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate
CID 159197487
[6-[(E)-1-(dimethylamino)ethylideneamino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl] N,N-diphenylcarbamate
CID 177423574
2-[2-[acetyl(carboxymethyl)amino]-6-(diphenylcarbamoyloxy)purin-9-yl]acetic acid
CID 72711627
[4-(dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] 2-phenylacetate
CID 59160637
(5-methyl-2-phenylpyrazol-3-yl) N,N-diphenylcarbamate
CID 155801902
tert-butyl 2-[4-(dimethylaminomethylideneamino)-7-methylimidazo[4,5-c]pyridin-1-yl]acetate
CID 102206371
N'-[9-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 135870711
[(2R,3R,4R,5R)-5-[6-acetamido-2-(diphenylcarbamoyloxy)purin-9-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 134929688
2-[2-amino-1-(diphenylcarbamoyl)-6-oxopurin-9-yl]acetic acid
CID 70118113
9-benzyl-2,6-dimethoxypurine
CID 141432217
benzyl (2S)-2-[[2-[[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]methoxy]ethoxy-phenoxyphosphoryl]amino]-4-methylpentanoate
CID 135908448

Frequently Asked Questions

What is the IUPAC name of [6-[(E)-dimethylaminomethylideneamino]-2-(diphenylcarbamoyloxy)purin-9-yl]methyl formate?
The IUPAC name of [6-[(E)-dimethylaminomethylideneamino]-2-(diphenylcarbamoyloxy)purin-9-yl]methyl formate (CID 162459056) is [6-[(E)-dimethylaminomethylideneamino]-2-(diphenylcarbamoyloxy)purin-9-yl]methyl formate.
What is the SMILES notation for [6-[(E)-dimethylaminomethylideneamino]-2-(diphenylcarbamoyloxy)purin-9-yl]methyl formate?
The canonical SMILES for [6-[(E)-dimethylaminomethylideneamino]-2-(diphenylcarbamoyloxy)purin-9-yl]methyl formate is CN(C)/C=N/c1nc(OC(=O)N(c2ccccc2)c2ccccc2)nc2c1ncn2COC=O.
What is the InChIKey of [6-[(E)-dimethylaminomethylideneamino]-2-(diphenylcarbamoyloxy)purin-9-yl]methyl formate?
The InChIKey is FBKBWMTWWMHALP-DHRITJCHSA-N. The full InChI is InChI=1S/C23H21N7O4/c1-28(2)13-25-20-19-21(29(14-24-19)15-33-16-31)27-22(26-20)34-23(32)30(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,16H,15H2,1-2H3/b25-13+.
What are the key properties of [6-[(E)-dimethylaminomethylideneamino]-2-(diphenylcarbamoyloxy)purin-9-yl]methyl formate?
[6-[(E)-dimethylaminomethylideneamino]-2-(diphenylcarbamoyloxy)purin-9-yl]methyl formate has a molecular weight of 459.47 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(E)-dimethylaminomethylideneamino]-2-(diphenylcarbamoyloxy)purin-9-yl]methyl formate is sourced from PubChem (CID 162459056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).