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

C25H29FN6O4 — CID 154702428

IUPAC6-amino-2-butoxy-9-[[3-fluoro-4-[4-[(2-hydroxyethylamino)methyl]phenoxy]phenyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CNCCO)cc4)c(F)c3)c2n1
InChIInChI=1S/C25H29FN6O4/c1-2-3-12-35-24-30-22(27)21-23(31-24)32(25(34)29-21)15-17-6-9-20(19(26)13-17)36-18-7-4-16(5-8-18)14-28-10-11-33/h4-9,13,28,33H,2-3,10-12,14-15H2,1H3,(H,29,34)(H2,27,30,31)
InChIKeyIWSPTVIHSOQZPN-UHFFFAOYSA-N
MW496.54 g/mol
LogP2.94
Rot. Bonds12

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

6-amino-2-butoxy-9-[[3-fluoro-4-[4-[(2-hydroxyethylamino)methyl]phenoxy]phenyl]methyl]-7H-purin-8-one (PubChem CID 154702428) has the molecular formula C25H29FN6O4 and a molecular weight of 496.54 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[[3-fluoro-4-[4-[(2-hydroxyethylamino)methyl]phenoxy]phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[[3-fluoro-4-[4-[(2-hydroxyethylamino)methyl]phenoxy]phenyl]methyl]-7H-purin-8-one
PubChem CID154702428
Molecular FormulaC25H29FN6O4
Molecular Weight496.54 g/mol
Exact Mass496.22
IUPAC Name6-amino-2-butoxy-9-[[3-fluoro-4-[4-[(2-hydroxyethylamino)methyl]phenoxy]phenyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CNCCO)cc4)c(F)c3)c2n1
InChIInChI=1S/C25H29FN6O4/c1-2-3-12-35-24-30-22(27)21-23(31-24)32(25(34)29-21)15-17-6-9-20(19(26)13-17)36-18-7-4-16(5-8-18)14-28-10-11-33/h4-9,13,28,33H,2-3,10-12,14-15H2,1H3,(H,29,34)(H2,27,30,31)
InChIKeyIWSPTVIHSOQZPN-UHFFFAOYSA-N
XLogP2.94
TPSA140.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-amino-2-butoxy-9-[[3-fluoro-4-[4-[(2-hydroxyethylamino)methyl]phenoxy]phenyl]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
Cvt-313
CID 6918386
6-(4-methoxybenzylamino) core C2-substituent, 16
CID 51049543
6-(4-methoxybenzylamino) core C2-substituent, 75
CID 51049547
6-(4-methoxybenzylamino) core C2-substituent, 33
CID 51049549
6-(4-methoxybenzylamino) core C2-substituent, 36
CID 51049550
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
7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(2-morpholinoethylamino)-7H-purin-8(9H)-one
CID 16064250
2-{Benzyl-[9-isopropyl-6-(4-methoxy-benzylamino)-9H-purin-2-yl]-amino}-ethanol
CID 20668980
7-(2,6-difluorobenzyl)-2-(2-methoxyethylamino)-9-(3-methoxyphenyl)-7H-purin-8(9H)-one
CID 44565134
2-(4-ethoxyphenyl)-N'-hydroxy-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboximidamide
CID 137230898

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-butoxy-9-[[3-fluoro-4-[4-[(2-hydroxyethylamino)methyl]phenoxy]phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[[3-fluoro-4-[4-[(2-hydroxyethylamino)methyl]phenoxy]phenyl]methyl]-7H-purin-8-one (CID 154702428) is 6-amino-2-butoxy-9-[[3-fluoro-4-[4-[(2-hydroxyethylamino)methyl]phenoxy]phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[[3-fluoro-4-[4-[(2-hydroxyethylamino)methyl]phenoxy]phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[[3-fluoro-4-[4-[(2-hydroxyethylamino)methyl]phenoxy]phenyl]methyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CNCCO)cc4)c(F)c3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[[3-fluoro-4-[4-[(2-hydroxyethylamino)methyl]phenoxy]phenyl]methyl]-7H-purin-8-one?
The InChIKey is IWSPTVIHSOQZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O4/c1-2-3-12-35-24-30-22(27)21-23(31-24)32(25(34)29-21)15-17-6-9-20(19(26)13-17)36-18-7-4-16(5-8-18)14-28-10-11-33/h4-9,13,28,33H,2-3,10-12,14-15H2,1H3,(H,29,34)(H2,27,30,31).
What are the key properties of 6-amino-2-butoxy-9-[[3-fluoro-4-[4-[(2-hydroxyethylamino)methyl]phenoxy]phenyl]methyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[[3-fluoro-4-[4-[(2-hydroxyethylamino)methyl]phenoxy]phenyl]methyl]-7H-purin-8-one has a molecular weight of 496.54 g/mol, XLogP of 2.94, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-[[3-fluoro-4-[4-[(2-hydroxyethylamino)methyl]phenoxy]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 154702428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).