6-amino-2-butoxy-9-[[6-[4-[(2,2-difluoroethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one

C24H27F2N7O3 — CID 154702403

IUPAC6-amino-2-butoxy-9-[[6-[4-[(2,2-difluoroethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CNCC(F)F)cc4)nc3)c2n1
InChIInChI=1S/C24H27F2N7O3/c1-2-3-10-35-23-31-21(27)20-22(32-23)33(24(34)30-20)14-16-6-9-19(29-12-16)36-17-7-4-15(5-8-17)11-28-13-18(25)26/h4-9,12,18,28H,2-3,10-11,13-14H2,1H3,(H,30,34)(H2,27,31,32)
InChIKeyORTBQDXCYNRFCW-UHFFFAOYSA-N
MW499.52 g/mol
LogP3.47
Rot. Bonds12

About 6-amino-2-butoxy-9-[[6-[4-[(2,2-difluoroethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one

6-amino-2-butoxy-9-[[6-[4-[(2,2-difluoroethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one (PubChem CID 154702403) has the molecular formula C24H27F2N7O3 and a molecular weight of 499.52 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[[6-[4-[(2,2-difluoroethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[[6-[4-[(2,2-difluoroethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one
PubChem CID154702403
Molecular FormulaC24H27F2N7O3
Molecular Weight499.52 g/mol
Exact Mass499.21
IUPAC Name6-amino-2-butoxy-9-[[6-[4-[(2,2-difluoroethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CNCC(F)F)cc4)nc3)c2n1
InChIInChI=1S/C24H27F2N7O3/c1-2-3-10-35-23-31-21(27)20-22(32-23)33(24(34)30-20)14-16-6-9-19(29-12-16)36-17-7-4-15(5-8-17)11-28-13-18(25)26/h4-9,12,18,28H,2-3,10-11,13-14H2,1H3,(H,30,34)(H2,27,31,32)
InChIKeyORTBQDXCYNRFCW-UHFFFAOYSA-N
XLogP3.47
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-amino-2-butoxy-9-[[6-[4-[(2,2-difluoroethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one with MolForge

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Launch Full Analysis

Related Compounds

6-amino-9-[[6-[[(4-aminophenyl)methylamino]methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one
CID 156596153
N-[[4-[[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-3-(4-amino-2-methylbutan-2-yl)oxy-N,2,2-trimethylpropanamide
CID 155057023
6-amino-2-butoxy-9-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]methyl]-7H-purin-8-one
CID 156596149
6-amino-2-butoxy-9-[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 59281104
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-[[6-[4-[(2-methylsulfonylethylamino)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one
CID 154702440
6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 22928916
propan-2-yl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate
CID 67263343
S-methyl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carbothioate
CID 87330156
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-[[3-[3-(methylaminomethyl)phenoxy]phenyl]methyl]-7H-purin-8-one
CID 154702443

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-butoxy-9-[[6-[4-[(2,2-difluoroethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[[6-[4-[(2,2-difluoroethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one (CID 154702403) is 6-amino-2-butoxy-9-[[6-[4-[(2,2-difluoroethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[[6-[4-[(2,2-difluoroethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[[6-[4-[(2,2-difluoroethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CNCC(F)F)cc4)nc3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[[6-[4-[(2,2-difluoroethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The InChIKey is ORTBQDXCYNRFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N7O3/c1-2-3-10-35-23-31-21(27)20-22(32-23)33(24(34)30-20)14-16-6-9-19(29-12-16)36-17-7-4-15(5-8-17)11-28-13-18(25)26/h4-9,12,18,28H,2-3,10-11,13-14H2,1H3,(H,30,34)(H2,27,31,32).
What are the key properties of 6-amino-2-butoxy-9-[[6-[4-[(2,2-difluoroethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[[6-[4-[(2,2-difluoroethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one has a molecular weight of 499.52 g/mol, XLogP of 3.47, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-[[6-[4-[(2,2-difluoroethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 154702403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).