N-[1-[[6-(2-methylpropoxy)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]formamide

C16H18N6O3 — CID 170077434

IUPACN-[1-[[6-(2-methylpropoxy)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]formamide
SMILESCC(C)COc1ncnc2nc(Cn3cccc(NC=O)c3=O)[nH]c12
InChIInChI=1S/C16H18N6O3/c1-10(2)7-25-15-13-14(17-8-18-15)21-12(20-13)6-22-5-3-4-11(16(22)24)19-9-23/h3-5,8-10H,6-7H2,1-2H3,(H,19,23)(H,17,18,20,21)
InChIKeyZELCLAGFDPDJNE-UHFFFAOYSA-N
MW342.36 g/mol
LogP1.17
Rot. Bonds7

About N-[1-[[6-(2-methylpropoxy)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]formamide

N-[1-[[6-(2-methylpropoxy)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]formamide (PubChem CID 170077434) has the molecular formula C16H18N6O3 and a molecular weight of 342.36 g/mol. Its IUPAC name is N-[1-[[6-(2-methylpropoxy)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]formamide.

Molecular Properties

Compound NameN-[1-[[6-(2-methylpropoxy)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]formamide
PubChem CID170077434
Molecular FormulaC16H18N6O3
Molecular Weight342.36 g/mol
Exact Mass342.14
IUPAC NameN-[1-[[6-(2-methylpropoxy)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]formamide
SMILESCC(C)COc1ncnc2nc(Cn3cccc(NC=O)c3=O)[nH]c12
InChIInChI=1S/C16H18N6O3/c1-10(2)7-25-15-13-14(17-8-18-15)21-12(20-13)6-22-5-3-4-11(16(22)24)19-9-23/h3-5,8-10H,6-7H2,1-2H3,(H,19,23)(H,17,18,20,21)
InChIKeyZELCLAGFDPDJNE-UHFFFAOYSA-N
XLogP1.17
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]formamide
CID 153403078
[7-(dimethylamino)-1-[[1-[[6-(2-methylpropyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
CID 146348542
[(E,2S)-7-(dimethylamino)-1-[[1-[[6-(2-methylpropyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
CID 146349012
N-[1-[[5-fluoro-7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]formamide
CID 170075573
[(E,2S)-1-[[1-[[6-[(2,4-difluorophenyl)methoxy]-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
CID 146349334
[1-[[1-[[6-[(2,4-difluorophenyl)methoxy]-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid
CID 146348046
[(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl] N,N-dimethylcarbamate
CID 146348791
(E)-N,N-dimethyl-N'-[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]hept-2-enediamide
CID 170071382
methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
CID 146363691
[(E,2S)-7-(dimethylamino)-1-[[1-[[6-(3,3-dimethylbutyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
CID 146349137
tert-butyl 2-[(3-formamido-2-oxo-1-pyridinyl)methyl]-4-(2-methylpropyl)imidazo[4,5-c]pyridine-1-carboxylate
CID 170071189
3-amino-1-[[2-methyl-6-(2-methylpropyl)-7H-purin-8-yl]methyl]pyridin-2-one
CID 170070893

Frequently Asked Questions

What is the IUPAC name of N-[1-[[6-(2-methylpropoxy)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]formamide?
The IUPAC name of N-[1-[[6-(2-methylpropoxy)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]formamide (CID 170077434) is N-[1-[[6-(2-methylpropoxy)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]formamide.
What is the SMILES notation for N-[1-[[6-(2-methylpropoxy)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]formamide?
The canonical SMILES for N-[1-[[6-(2-methylpropoxy)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]formamide is CC(C)COc1ncnc2nc(Cn3cccc(NC=O)c3=O)[nH]c12.
What is the InChIKey of N-[1-[[6-(2-methylpropoxy)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]formamide?
The InChIKey is ZELCLAGFDPDJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O3/c1-10(2)7-25-15-13-14(17-8-18-15)21-12(20-13)6-22-5-3-4-11(16(22)24)19-9-23/h3-5,8-10H,6-7H2,1-2H3,(H,19,23)(H,17,18,20,21).
What are the key properties of N-[1-[[6-(2-methylpropoxy)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]formamide?
N-[1-[[6-(2-methylpropoxy)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]formamide has a molecular weight of 342.36 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[6-(2-methylpropoxy)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]formamide is sourced from PubChem (CID 170077434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).