N-[6-(2-cyanoethoxy)-9-propan-2-ylpurin-2-yl]-2-phenylacetamide;ethane;prop-1-ene

C26H38N6O2 — CID 145408609

IUPACN-[6-(2-cyanoethoxy)-9-propan-2-ylpurin-2-yl]-2-phenylacetamide;ethane;prop-1-ene
SMILESC=CC.CC.CC.CC(C)n1cnc2c(OCCC#N)nc(NC(=O)Cc3ccccc3)nc21
InChIInChI=1S/C19H20N6O2.C3H6.2C2H6/c1-13(2)25-12-21-16-17(25)23-19(24-18(16)27-10-6-9-20)22-15(26)11-14-7-4-3-5-8-14;1-3-2;2*1-2/h3-5,7-8,12-13H,6,10-11H2,1-2H3,(H,22,23,24,26);3H,1H2,2H3;2*1-2H3
InChIKeyYSAYNIFOHJOJIQ-UHFFFAOYSA-N
MW466.63 g/mol
LogP6.13
Rot. Bonds7

About N-[6-(2-cyanoethoxy)-9-propan-2-ylpurin-2-yl]-2-phenylacetamide;ethane;prop-1-ene

N-[6-(2-cyanoethoxy)-9-propan-2-ylpurin-2-yl]-2-phenylacetamide;ethane;prop-1-ene (PubChem CID 145408609) has the molecular formula C26H38N6O2 and a molecular weight of 466.63 g/mol. Its IUPAC name is N-[6-(2-cyanoethoxy)-9-propan-2-ylpurin-2-yl]-2-phenylacetamide;ethane;prop-1-ene.

Molecular Properties

Compound NameN-[6-(2-cyanoethoxy)-9-propan-2-ylpurin-2-yl]-2-phenylacetamide;ethane;prop-1-ene
PubChem CID145408609
Molecular FormulaC26H38N6O2
Molecular Weight466.63 g/mol
Exact Mass466.31
IUPAC NameN-[6-(2-cyanoethoxy)-9-propan-2-ylpurin-2-yl]-2-phenylacetamide;ethane;prop-1-ene
SMILESC=CC.CC.CC.CC(C)n1cnc2c(OCCC#N)nc(NC(=O)Cc3ccccc3)nc21
InChIInChI=1S/C19H20N6O2.C3H6.2C2H6/c1-13(2)25-12-21-16-17(25)23-19(24-18(16)27-10-6-9-20)22-15(26)11-14-7-4-3-5-8-14;1-3-2;2*1-2/h3-5,7-8,12-13H,6,10-11H2,1-2H3,(H,22,23,24,26);3H,1H2,2H3;2*1-2H3
InChIKeyYSAYNIFOHJOJIQ-UHFFFAOYSA-N
XLogP6.13
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(2-cyanoethoxy)-9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-phenoxyacetamide
CID 130474546
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-butoxy-2-[(2-phenylacetyl)amino]purin-9-yl]oxolan-3-yl] bis(2-cyanoethyl) phosphate
CID 10909184
2-[(6-anilino-9-propan-2-ylpurin-2-yl)amino]-3-methylbutan-1-ol
CID 23393285
4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-phenacyl-1-propan-2-ylpyrimidin-2-one;4-phenacyl-1-propan-2-ylpyrimidin-2-one;[4-[[2-[(2-phenylacetyl)amino]-9-propan-2-ylpurin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate;1-phenyl-2-(9-propan-2-ylpurin-6-yl)ethanone
CID 157407455
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;ethane
CID 145002763
N-[6-(2-cyanoethoxy)-7H-purin-2-yl]-2-methylpropanamide
CID 134559993
5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-(2-phenylprop-2-enyl)-1-propan-2-ylpyrimidin-2-one;[4-[[2-[(2-phenylacetyl)amino]-9-propan-2-ylpurin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate;1-phenyl-2-(9-propan-2-ylpurin-6-yl)ethanone;4-(2-phenylprop-2-enyl)-1-propan-2-ylpyrimidin-2-one
CID 161052737
6-N-benzyl-2-N-(2-nitrosopropyl)-9-propan-2-ylpurine-2,6-diamine
CID 143547216
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-3-sulfanylpropan-1-ol;ethane;methane
CID 164926363
6-N-(2-phenoxyethyl)-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine
CID 117083902
N-(4-amino-5-cyano-6-ethoxy-2-pyridinyl)-2-phenylacetamide
CID 11558435
N-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-ethenylpurin-2-yl]-2-phenylacetamide
CID 102162741

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-cyanoethoxy)-9-propan-2-ylpurin-2-yl]-2-phenylacetamide;ethane;prop-1-ene?
The IUPAC name of N-[6-(2-cyanoethoxy)-9-propan-2-ylpurin-2-yl]-2-phenylacetamide;ethane;prop-1-ene (CID 145408609) is N-[6-(2-cyanoethoxy)-9-propan-2-ylpurin-2-yl]-2-phenylacetamide;ethane;prop-1-ene.
What is the SMILES notation for N-[6-(2-cyanoethoxy)-9-propan-2-ylpurin-2-yl]-2-phenylacetamide;ethane;prop-1-ene?
The canonical SMILES for N-[6-(2-cyanoethoxy)-9-propan-2-ylpurin-2-yl]-2-phenylacetamide;ethane;prop-1-ene is C=CC.CC.CC.CC(C)n1cnc2c(OCCC#N)nc(NC(=O)Cc3ccccc3)nc21.
What is the InChIKey of N-[6-(2-cyanoethoxy)-9-propan-2-ylpurin-2-yl]-2-phenylacetamide;ethane;prop-1-ene?
The InChIKey is YSAYNIFOHJOJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2.C3H6.2C2H6/c1-13(2)25-12-21-16-17(25)23-19(24-18(16)27-10-6-9-20)22-15(26)11-14-7-4-3-5-8-14;1-3-2;2*1-2/h3-5,7-8,12-13H,6,10-11H2,1-2H3,(H,22,23,24,26);3H,1H2,2H3;2*1-2H3.
What are the key properties of N-[6-(2-cyanoethoxy)-9-propan-2-ylpurin-2-yl]-2-phenylacetamide;ethane;prop-1-ene?
N-[6-(2-cyanoethoxy)-9-propan-2-ylpurin-2-yl]-2-phenylacetamide;ethane;prop-1-ene has a molecular weight of 466.63 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-cyanoethoxy)-9-propan-2-ylpurin-2-yl]-2-phenylacetamide;ethane;prop-1-ene is sourced from PubChem (CID 145408609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).