6-amino-9-[[3-fluoro-4-[4-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one

C26H28FN5O3 — CID 158747089

IUPAC6-amino-9-[[3-fluoro-4-[4-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one
SMILESCc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CCC5CCOCC5)cc4)c(F)c3)c2n1
InChIInChI=1S/C26H28FN5O3/c1-16-29-24(28)23-25(30-16)32(26(33)31-23)15-19-6-9-22(21(27)14-19)35-20-7-4-17(5-8-20)2-3-18-10-12-34-13-11-18/h4-9,14,18H,2-3,10-13,15H2,1H3,(H,31,33)(H2,28,29,30)
InChIKeyXWDOWSJMUCXMHB-UHFFFAOYSA-N
MW477.54 g/mol
LogP4.35
Rot. Bonds7

About 6-amino-9-[[3-fluoro-4-[4-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one

6-amino-9-[[3-fluoro-4-[4-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one (PubChem CID 158747089) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is 6-amino-9-[[3-fluoro-4-[4-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[[3-fluoro-4-[4-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one
PubChem CID158747089
Molecular FormulaC26H28FN5O3
Molecular Weight477.54 g/mol
Exact Mass477.22
IUPAC Name6-amino-9-[[3-fluoro-4-[4-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one
SMILESCc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CCC5CCOCC5)cc4)c(F)c3)c2n1
InChIInChI=1S/C26H28FN5O3/c1-16-29-24(28)23-25(30-16)32(26(33)31-23)15-19-6-9-22(21(27)14-19)35-20-7-4-17(5-8-20)2-3-18-10-12-34-13-11-18/h4-9,14,18H,2-3,10-13,15H2,1H3,(H,31,33)(H2,28,29,30)
InChIKeyXWDOWSJMUCXMHB-UHFFFAOYSA-N
XLogP4.35
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-amino-9-[[3-fluoro-4-[4-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one with MolForge

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Related Compounds

13-(Methylamino)-23,24,25-Trioxa-17,18,19,21-Tetrazatetracyclo-Tricosa-1(3),2(10),4(11),12(14),13(18),16(19)-Hexan-15-One
CID 118704899
17-(Methylamino)-8,14-dioxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one
CID 162650709
16-(Methylamino)-8,13-dioxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,20-hexaen-19-one
CID 162666784
6-chloro-N4-[1-[4-(4-fluorophenoxy)phenyl]propyl]-2-methyl-pyrimidine-4,5-diamine
CID 16076214
6-amino-2-butoxy-9-[[3-fluoro-4-[4-[(2-methylpropylamino)methyl]phenoxy]phenyl]methyl]-7H-purin-8-one
CID 154702423
6-amino-2-butoxy-9-[[3-fluoro-4-[4-[(2-hydroxyethylamino)methyl]phenoxy]phenyl]methyl]-7H-purin-8-one
CID 154702428
6-(4-methoxybenzylamino) core C2-substituent, 37
CID 51049535
6-(4-methoxybenzylamino) core C2-substituent, 26
CID 51049542
6-(4-methoxybenzylamino) core C2-substituent, 10
CID 51049552
6-(4-methoxybenzylamino) core C2-substituent, 50
CID 51049534
6-(4-methoxybenzylamino) core C2-substituent, 49
CID 51049545
6-(4-methoxybenzylamino) core C2-substituent, 40
CID 51049546

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[[3-fluoro-4-[4-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one?
The IUPAC name of 6-amino-9-[[3-fluoro-4-[4-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one (CID 158747089) is 6-amino-9-[[3-fluoro-4-[4-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[[3-fluoro-4-[4-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[[3-fluoro-4-[4-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one is Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CCC5CCOCC5)cc4)c(F)c3)c2n1.
What is the InChIKey of 6-amino-9-[[3-fluoro-4-[4-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one?
The InChIKey is XWDOWSJMUCXMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3/c1-16-29-24(28)23-25(30-16)32(26(33)31-23)15-19-6-9-22(21(27)14-19)35-20-7-4-17(5-8-20)2-3-18-10-12-34-13-11-18/h4-9,14,18H,2-3,10-13,15H2,1H3,(H,31,33)(H2,28,29,30).
What are the key properties of 6-amino-9-[[3-fluoro-4-[4-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one?
6-amino-9-[[3-fluoro-4-[4-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one has a molecular weight of 477.54 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[[3-fluoro-4-[4-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one is sourced from PubChem (CID 158747089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).