3-[[6-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenoxy]-2-pyridinyl]methylamino]propanenitrile

C25H28N8O3 — CID 154702413

IUPAC3-[[6-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenoxy]-2-pyridinyl]methylamino]propanenitrile
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4cccc(CNCCC#N)n4)cc3)c2n1
InChIInChI=1S/C25H28N8O3/c1-2-3-14-35-24-31-22(27)21-23(32-24)33(25(34)30-21)16-17-8-10-19(11-9-17)36-20-7-4-6-18(29-20)15-28-13-5-12-26/h4,6-11,28H,2-3,5,13-16H2,1H3,(H,30,34)(H2,27,31,32)
InChIKeyVURKPPYSMXUJLF-UHFFFAOYSA-N
MW488.55 g/mol
LogP3.12
Rot. Bonds12

About 3-[[6-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenoxy]-2-pyridinyl]methylamino]propanenitrile

3-[[6-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenoxy]-2-pyridinyl]methylamino]propanenitrile (PubChem CID 154702413) has the molecular formula C25H28N8O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is 3-[[6-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenoxy]-2-pyridinyl]methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[6-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenoxy]-2-pyridinyl]methylamino]propanenitrile
PubChem CID154702413
Molecular FormulaC25H28N8O3
Molecular Weight488.55 g/mol
Exact Mass488.23
IUPAC Name3-[[6-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenoxy]-2-pyridinyl]methylamino]propanenitrile
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4cccc(CNCCC#N)n4)cc3)c2n1
InChIInChI=1S/C25H28N8O3/c1-2-3-14-35-24-31-22(27)21-23(32-24)33(25(34)30-21)16-17-8-10-19(11-9-17)36-20-7-4-6-18(29-20)15-28-13-5-12-26/h4,6-11,28H,2-3,5,13-16H2,1H3,(H,30,34)(H2,27,31,32)
InChIKeyVURKPPYSMXUJLF-UHFFFAOYSA-N
XLogP3.12
TPSA156.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[[6-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenoxy]-2-pyridinyl]methylamino]propanenitrile with MolForge

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Launch Full Analysis

Related Compounds

2-[6-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]acetonitrile
CID 23158773
6-amino-2-butoxy-9-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]methyl]-7H-purin-8-one
CID 156596149
6-amino-2-butoxy-9-[[3-[3-(methylaminomethyl)phenoxy]phenyl]methyl]-7H-purin-8-one
CID 154702443
6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 22928916
6-amino-2-butoxy-9-[[6-[4-[(2,2-difluoroethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 154702403
6-amino-9-[[6-[[(4-aminophenyl)methylamino]methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one
CID 156596153
6-amino-2-butoxy-9-[[5-(methylaminomethyl)-2-pyridinyl]methyl]-7H-purin-8-one
CID 164834408
6-amino-9-[[5-[(3-aminopropylamino)methyl]-2-pyridinyl]methyl]-2-butoxy-7H-purin-8-one
CID 156596144
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
tert-butyl N-[6-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methylamino]hexyl]carbamate
CID 162737125
6-amino-9-[[4-[[bis[2-(diethylamino)ethyl]amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one
CID 25072723
[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl-methylphosphinic acid
CID 24898959

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenoxy]-2-pyridinyl]methylamino]propanenitrile?
The IUPAC name of 3-[[6-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenoxy]-2-pyridinyl]methylamino]propanenitrile (CID 154702413) is 3-[[6-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenoxy]-2-pyridinyl]methylamino]propanenitrile.
What is the SMILES notation for 3-[[6-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenoxy]-2-pyridinyl]methylamino]propanenitrile?
The canonical SMILES for 3-[[6-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenoxy]-2-pyridinyl]methylamino]propanenitrile is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4cccc(CNCCC#N)n4)cc3)c2n1.
What is the InChIKey of 3-[[6-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenoxy]-2-pyridinyl]methylamino]propanenitrile?
The InChIKey is VURKPPYSMXUJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O3/c1-2-3-14-35-24-31-22(27)21-23(32-24)33(25(34)30-21)16-17-8-10-19(11-9-17)36-20-7-4-6-18(29-20)15-28-13-5-12-26/h4,6-11,28H,2-3,5,13-16H2,1H3,(H,30,34)(H2,27,31,32).
What are the key properties of 3-[[6-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenoxy]-2-pyridinyl]methylamino]propanenitrile?
3-[[6-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenoxy]-2-pyridinyl]methylamino]propanenitrile has a molecular weight of 488.55 g/mol, XLogP of 3.12, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenoxy]-2-pyridinyl]methylamino]propanenitrile is sourced from PubChem (CID 154702413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).