4-[6-amino-8-[(2,5-dimethoxyphenyl)methyl]-2-methylpurin-9-yl]butanenitrile

C19H22N6O2 — CID 46907556

IUPAC4-[6-amino-8-[(2,5-dimethoxyphenyl)methyl]-2-methylpurin-9-yl]butanenitrile
SMILESCOc1ccc(OC)c(Cc2nc3c(N)nc(C)nc3n2CCCC#N)c1
InChIInChI=1S/C19H22N6O2/c1-12-22-18(21)17-19(23-12)25(9-5-4-8-20)16(24-17)11-13-10-14(26-2)6-7-15(13)27-3/h6-7,10H,4-5,9,11H2,1-3H3,(H2,21,22,23)
InChIKeyCTJIPGJQHUSFDW-UHFFFAOYSA-N
MW366.43 g/mol
LogP2.63
Rot. Bonds7

About 4-[6-amino-8-[(2,5-dimethoxyphenyl)methyl]-2-methylpurin-9-yl]butanenitrile

4-[6-amino-8-[(2,5-dimethoxyphenyl)methyl]-2-methylpurin-9-yl]butanenitrile (PubChem CID 46907556) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 4-[6-amino-8-[(2,5-dimethoxyphenyl)methyl]-2-methylpurin-9-yl]butanenitrile.

Molecular Properties

Compound Name4-[6-amino-8-[(2,5-dimethoxyphenyl)methyl]-2-methylpurin-9-yl]butanenitrile
PubChem CID46907556
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name4-[6-amino-8-[(2,5-dimethoxyphenyl)methyl]-2-methylpurin-9-yl]butanenitrile
SMILESCOc1ccc(OC)c(Cc2nc3c(N)nc(C)nc3n2CCCC#N)c1
InChIInChI=1S/C19H22N6O2/c1-12-22-18(21)17-19(23-12)25(9-5-4-8-20)16(24-17)11-13-10-14(26-2)6-7-15(13)27-3/h6-7,10H,4-5,9,11H2,1-3H3,(H2,21,22,23)
InChIKeyCTJIPGJQHUSFDW-UHFFFAOYSA-N
XLogP2.63
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-8-[(2,5-dimethoxyphenyl)methyl]-2-methylpurin-9-yl]butanenitrile?
The IUPAC name of 4-[6-amino-8-[(2,5-dimethoxyphenyl)methyl]-2-methylpurin-9-yl]butanenitrile (CID 46907556) is 4-[6-amino-8-[(2,5-dimethoxyphenyl)methyl]-2-methylpurin-9-yl]butanenitrile.
What is the SMILES notation for 4-[6-amino-8-[(2,5-dimethoxyphenyl)methyl]-2-methylpurin-9-yl]butanenitrile?
The canonical SMILES for 4-[6-amino-8-[(2,5-dimethoxyphenyl)methyl]-2-methylpurin-9-yl]butanenitrile is COc1ccc(OC)c(Cc2nc3c(N)nc(C)nc3n2CCCC#N)c1.
What is the InChIKey of 4-[6-amino-8-[(2,5-dimethoxyphenyl)methyl]-2-methylpurin-9-yl]butanenitrile?
The InChIKey is CTJIPGJQHUSFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-12-22-18(21)17-19(23-12)25(9-5-4-8-20)16(24-17)11-13-10-14(26-2)6-7-15(13)27-3/h6-7,10H,4-5,9,11H2,1-3H3,(H2,21,22,23).
What are the key properties of 4-[6-amino-8-[(2,5-dimethoxyphenyl)methyl]-2-methylpurin-9-yl]butanenitrile?
4-[6-amino-8-[(2,5-dimethoxyphenyl)methyl]-2-methylpurin-9-yl]butanenitrile has a molecular weight of 366.43 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-8-[(2,5-dimethoxyphenyl)methyl]-2-methylpurin-9-yl]butanenitrile is sourced from PubChem (CID 46907556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).