2-[[9-[2-(1-acetylpiperidin-4-yl)ethyl]-6-amino-2-chloropurin-8-yl]methyl]-4-methoxybenzonitrile

C23H26ClN7O2 — CID 122667926

IUPAC2-[[9-[2-(1-acetylpiperidin-4-yl)ethyl]-6-amino-2-chloropurin-8-yl]methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(Cc2nc3c(N)nc(Cl)nc3n2CCC2CCN(C(C)=O)CC2)c1
InChIInChI=1S/C23H26ClN7O2/c1-14(32)30-8-5-15(6-9-30)7-10-31-19(27-20-21(26)28-23(24)29-22(20)31)12-17-11-18(33-2)4-3-16(17)13-25/h3-4,11,15H,5-10,12H2,1-2H3,(H2,26,28,29)
InChIKeyUIRVGVDQAVDOMB-UHFFFAOYSA-N
MW467.96 g/mol
LogP3.18
Rot. Bonds6

About 2-[[9-[2-(1-acetylpiperidin-4-yl)ethyl]-6-amino-2-chloropurin-8-yl]methyl]-4-methoxybenzonitrile

2-[[9-[2-(1-acetylpiperidin-4-yl)ethyl]-6-amino-2-chloropurin-8-yl]methyl]-4-methoxybenzonitrile (PubChem CID 122667926) has the molecular formula C23H26ClN7O2 and a molecular weight of 467.96 g/mol. Its IUPAC name is 2-[[9-[2-(1-acetylpiperidin-4-yl)ethyl]-6-amino-2-chloropurin-8-yl]methyl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[[9-[2-(1-acetylpiperidin-4-yl)ethyl]-6-amino-2-chloropurin-8-yl]methyl]-4-methoxybenzonitrile
PubChem CID122667926
Molecular FormulaC23H26ClN7O2
Molecular Weight467.96 g/mol
Exact Mass467.18
IUPAC Name2-[[9-[2-(1-acetylpiperidin-4-yl)ethyl]-6-amino-2-chloropurin-8-yl]methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(Cc2nc3c(N)nc(Cl)nc3n2CCC2CCN(C(C)=O)CC2)c1
InChIInChI=1S/C23H26ClN7O2/c1-14(32)30-8-5-15(6-9-30)7-10-31-19(27-20-21(26)28-23(24)29-22(20)31)12-17-11-18(33-2)4-3-16(17)13-25/h3-4,11,15H,5-10,12H2,1-2H3,(H2,26,28,29)
InChIKeyUIRVGVDQAVDOMB-UHFFFAOYSA-N
XLogP3.18
TPSA122.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.96
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[9-[2-(1-acetylpiperidin-4-yl)ethyl]-6-amino-2-chloropurin-8-yl]methyl]-4-methoxybenzonitrile with MolForge

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Related Compounds

1-[4-[2-[6-amino-8-[[2-[5-(aminomethyl)furan-2-yl]-5-methoxyphenyl]methyl]-2-fluoropurin-9-yl]ethyl]piperidin-1-yl]ethanone
CID 122668022
1-[4-[3-[6-amino-2-fluoro-8-[[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]methyl]purin-9-yl]propyl]piperidin-1-yl]ethanone
CID 122667890
1-[4-[2-[6-amino-8-(2-bromo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]ethanone
CID 68675027
4-[6-amino-8-[(2,5-dimethoxyphenyl)methyl]-2-methylpurin-9-yl]butanenitrile
CID 46907556
1-[3-[2-[6-amino-2-fluoro-8-[[6-(furan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
CID 122668052
benzyl 4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperidine-1-carboxylate
CID 58306071
4-[2-[4-amino-2-(2-bromo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde;1-[4-[2-[4-amino-2-(2-bromo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]ethanone;(2S)-1-[4-[2-[4-amino-2-(2-bromo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 158781663
2-(aminomethyl)-4-methoxybenzonitrile
CID 22464511
tert-butyl 3-[(3-chloro-4-cyanophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902709
1-[4-[2-[6-amino-8-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
CID 68521022
N-[(1-acetylpiperidin-4-yl)methyl]-3-methoxybenzamide
CID 110736146
1-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 23029903

Frequently Asked Questions

What is the IUPAC name of 2-[[9-[2-(1-acetylpiperidin-4-yl)ethyl]-6-amino-2-chloropurin-8-yl]methyl]-4-methoxybenzonitrile?
The IUPAC name of 2-[[9-[2-(1-acetylpiperidin-4-yl)ethyl]-6-amino-2-chloropurin-8-yl]methyl]-4-methoxybenzonitrile (CID 122667926) is 2-[[9-[2-(1-acetylpiperidin-4-yl)ethyl]-6-amino-2-chloropurin-8-yl]methyl]-4-methoxybenzonitrile.
What is the SMILES notation for 2-[[9-[2-(1-acetylpiperidin-4-yl)ethyl]-6-amino-2-chloropurin-8-yl]methyl]-4-methoxybenzonitrile?
The canonical SMILES for 2-[[9-[2-(1-acetylpiperidin-4-yl)ethyl]-6-amino-2-chloropurin-8-yl]methyl]-4-methoxybenzonitrile is COc1ccc(C#N)c(Cc2nc3c(N)nc(Cl)nc3n2CCC2CCN(C(C)=O)CC2)c1.
What is the InChIKey of 2-[[9-[2-(1-acetylpiperidin-4-yl)ethyl]-6-amino-2-chloropurin-8-yl]methyl]-4-methoxybenzonitrile?
The InChIKey is UIRVGVDQAVDOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN7O2/c1-14(32)30-8-5-15(6-9-30)7-10-31-19(27-20-21(26)28-23(24)29-22(20)31)12-17-11-18(33-2)4-3-16(17)13-25/h3-4,11,15H,5-10,12H2,1-2H3,(H2,26,28,29).
What are the key properties of 2-[[9-[2-(1-acetylpiperidin-4-yl)ethyl]-6-amino-2-chloropurin-8-yl]methyl]-4-methoxybenzonitrile?
2-[[9-[2-(1-acetylpiperidin-4-yl)ethyl]-6-amino-2-chloropurin-8-yl]methyl]-4-methoxybenzonitrile has a molecular weight of 467.96 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-[2-(1-acetylpiperidin-4-yl)ethyl]-6-amino-2-chloropurin-8-yl]methyl]-4-methoxybenzonitrile is sourced from PubChem (CID 122667926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).