2-[6-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]acetonitrile

C17H19N7O2 — CID 23158773

IUPAC2-[6-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]acetonitrile
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC#N)n3)c2n1
InChIInChI=1S/C17H19N7O2/c1-2-3-9-26-16-22-14(19)13-15(23-16)24(17(25)21-13)10-12-6-4-5-11(20-12)7-8-18/h4-6H,2-3,7,9-10H2,1H3,(H,21,25)(H2,19,22,23)
InChIKeyIAUXOLMQCZACGM-UHFFFAOYSA-N
MW353.39 g/mol
LogP1.39
Rot. Bonds7

About 2-[6-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]acetonitrile

2-[6-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]acetonitrile (PubChem CID 23158773) has the molecular formula C17H19N7O2 and a molecular weight of 353.39 g/mol. Its IUPAC name is 2-[6-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[6-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]acetonitrile
PubChem CID23158773
Molecular FormulaC17H19N7O2
Molecular Weight353.39 g/mol
Exact Mass353.16
IUPAC Name2-[6-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]acetonitrile
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC#N)n3)c2n1
InChIInChI=1S/C17H19N7O2/c1-2-3-9-26-16-22-14(19)13-15(23-16)24(17(25)21-13)10-12-6-4-5-11(20-12)7-8-18/h4-6H,2-3,7,9-10H2,1H3,(H,21,25)(H2,19,22,23)
InChIKeyIAUXOLMQCZACGM-UHFFFAOYSA-N
XLogP1.39
TPSA135.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[6-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenoxy]-2-pyridinyl]methylamino]propanenitrile
CID 154702413
6-amino-2-butoxy-9-[[5-(methylaminomethyl)-2-pyridinyl]methyl]-7H-purin-8-one
CID 164834408
[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl-methylphosphinic acid
CID 24898959
6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 22928916
6-amino-2-butoxy-9-[[3-[3-(methylaminomethyl)phenoxy]phenyl]methyl]-7H-purin-8-one
CID 154702443
6-amino-2-butoxy-9-[[5-[(propan-2-ylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one
CID 156596134
6-amino-9-[[4-[[bis[2-(diethylamino)ethyl]amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one
CID 25072723
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
6-amino-2-butoxy-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one
CID 156596133
2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid
CID 11610704
2-hydroxyethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
CID 11604054
6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one
CID 143113056

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[6-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]acetonitrile (CID 23158773) is 2-[6-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[6-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[6-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]acetonitrile is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC#N)n3)c2n1.
What is the InChIKey of 2-[6-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]acetonitrile?
The InChIKey is IAUXOLMQCZACGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O2/c1-2-3-9-26-16-22-14(19)13-15(23-16)24(17(25)21-13)10-12-6-4-5-11(20-12)7-8-18/h4-6H,2-3,7,9-10H2,1H3,(H,21,25)(H2,19,22,23).
What are the key properties of 2-[6-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]acetonitrile?
2-[6-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]acetonitrile has a molecular weight of 353.39 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]acetonitrile is sourced from PubChem (CID 23158773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).