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

C27H33FN6O3 — CID 154702423

IUPAC6-amino-2-butoxy-9-[[3-fluoro-4-[4-[(2-methylpropylamino)methyl]phenoxy]phenyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CNCC(C)C)cc4)c(F)c3)c2n1
InChIInChI=1S/C27H33FN6O3/c1-4-5-12-36-26-32-24(29)23-25(33-26)34(27(35)31-23)16-19-8-11-22(21(28)13-19)37-20-9-6-18(7-10-20)15-30-14-17(2)3/h6-11,13,17,30H,4-5,12,14-16H2,1-3H3,(H,31,35)(H2,29,32,33)
InChIKeyZTMKPEDNYLLWSV-UHFFFAOYSA-N
MW508.60 g/mol
LogP4.61
Rot. Bonds12

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

6-amino-2-butoxy-9-[[3-fluoro-4-[4-[(2-methylpropylamino)methyl]phenoxy]phenyl]methyl]-7H-purin-8-one (PubChem CID 154702423) has the molecular formula C27H33FN6O3 and a molecular weight of 508.60 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[[3-fluoro-4-[4-[(2-methylpropylamino)methyl]phenoxy]phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[[3-fluoro-4-[4-[(2-methylpropylamino)methyl]phenoxy]phenyl]methyl]-7H-purin-8-one
PubChem CID154702423
Molecular FormulaC27H33FN6O3
Molecular Weight508.60 g/mol
Exact Mass508.26
IUPAC Name6-amino-2-butoxy-9-[[3-fluoro-4-[4-[(2-methylpropylamino)methyl]phenoxy]phenyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CNCC(C)C)cc4)c(F)c3)c2n1
InChIInChI=1S/C27H33FN6O3/c1-4-5-12-36-26-32-24(29)23-25(33-26)34(27(35)31-23)16-19-8-11-22(21(28)13-19)37-20-9-6-18(7-10-20)15-30-14-17(2)3/h6-11,13,17,30H,4-5,12,14-16H2,1-3H3,(H,31,35)(H2,29,32,33)
InChIKeyZTMKPEDNYLLWSV-UHFFFAOYSA-N
XLogP4.61
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-amino-2-butoxy-9-[[3-fluoro-4-[4-[(2-methylpropylamino)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
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
2-(cyclopropylamino)-7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-7H-purin-8(9H)-one
CID 16064248
7-(2,6-difluorobenzyl)-2-(2-(dimethylamino)ethylamino)-9-(3-methoxyphenyl)-7H-purin-8(9H)-one
CID 44564569
2-(cyclopropylamino)-9-(3-fluorophenyl)-7-(2-methoxybenzyl)-7H-purin-8(9H)-one
CID 44564926
2-(cyclopropylamino)-7-(2-fluorobenzyl)-9-(3-methoxyphenyl)-7H-purin-8(9H)-one
CID 44564980
7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(methylamino)-7H-purin-8(9H)-one
CID 44565077

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-butoxy-9-[[3-fluoro-4-[4-[(2-methylpropylamino)methyl]phenoxy]phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[[3-fluoro-4-[4-[(2-methylpropylamino)methyl]phenoxy]phenyl]methyl]-7H-purin-8-one (CID 154702423) is 6-amino-2-butoxy-9-[[3-fluoro-4-[4-[(2-methylpropylamino)methyl]phenoxy]phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[[3-fluoro-4-[4-[(2-methylpropylamino)methyl]phenoxy]phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[[3-fluoro-4-[4-[(2-methylpropylamino)methyl]phenoxy]phenyl]methyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CNCC(C)C)cc4)c(F)c3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[[3-fluoro-4-[4-[(2-methylpropylamino)methyl]phenoxy]phenyl]methyl]-7H-purin-8-one?
The InChIKey is ZTMKPEDNYLLWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O3/c1-4-5-12-36-26-32-24(29)23-25(33-26)34(27(35)31-23)16-19-8-11-22(21(28)13-19)37-20-9-6-18(7-10-20)15-30-14-17(2)3/h6-11,13,17,30H,4-5,12,14-16H2,1-3H3,(H,31,35)(H2,29,32,33).
What are the key properties of 6-amino-2-butoxy-9-[[3-fluoro-4-[4-[(2-methylpropylamino)methyl]phenoxy]phenyl]methyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[[3-fluoro-4-[4-[(2-methylpropylamino)methyl]phenoxy]phenyl]methyl]-7H-purin-8-one has a molecular weight of 508.60 g/mol, XLogP of 4.61, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-[[3-fluoro-4-[4-[(2-methylpropylamino)methyl]phenoxy]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 154702423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).