1-[4-[2-[6-amino-8-[[2-[5-(aminomethyl)furan-2-yl]-5-methoxyphenyl]methyl]-2-fluoropurin-9-yl]ethyl]piperidin-1-yl]ethanone

C27H32FN7O3 — CID 122668022

IUPAC1-[4-[2-[6-amino-8-[[2-[5-(aminomethyl)furan-2-yl]-5-methoxyphenyl]methyl]-2-fluoropurin-9-yl]ethyl]piperidin-1-yl]ethanone
SMILESCOc1ccc(-c2ccc(CN)o2)c(Cc2nc3c(N)nc(F)nc3n2CCC2CCN(C(C)=O)CC2)c1
InChIInChI=1S/C27H32FN7O3/c1-16(36)34-10-7-17(8-11-34)9-12-35-23(31-24-25(30)32-27(28)33-26(24)35)14-18-13-19(37-2)3-5-21(18)22-6-4-20(15-29)38-22/h3-6,13,17H,7-12,14-15,29H2,1-2H3,(H2,30,32,33)
InChIKeyXZVOCACUZVTNKT-UHFFFAOYSA-N
MW521.60 g/mol
LogP3.51
Rot. Bonds8

About 1-[4-[2-[6-amino-8-[[2-[5-(aminomethyl)furan-2-yl]-5-methoxyphenyl]methyl]-2-fluoropurin-9-yl]ethyl]piperidin-1-yl]ethanone

1-[4-[2-[6-amino-8-[[2-[5-(aminomethyl)furan-2-yl]-5-methoxyphenyl]methyl]-2-fluoropurin-9-yl]ethyl]piperidin-1-yl]ethanone (PubChem CID 122668022) has the molecular formula C27H32FN7O3 and a molecular weight of 521.60 g/mol. Its IUPAC name is 1-[4-[2-[6-amino-8-[[2-[5-(aminomethyl)furan-2-yl]-5-methoxyphenyl]methyl]-2-fluoropurin-9-yl]ethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[6-amino-8-[[2-[5-(aminomethyl)furan-2-yl]-5-methoxyphenyl]methyl]-2-fluoropurin-9-yl]ethyl]piperidin-1-yl]ethanone
PubChem CID122668022
Molecular FormulaC27H32FN7O3
Molecular Weight521.60 g/mol
Exact Mass521.26
IUPAC Name1-[4-[2-[6-amino-8-[[2-[5-(aminomethyl)furan-2-yl]-5-methoxyphenyl]methyl]-2-fluoropurin-9-yl]ethyl]piperidin-1-yl]ethanone
SMILESCOc1ccc(-c2ccc(CN)o2)c(Cc2nc3c(N)nc(F)nc3n2CCC2CCN(C(C)=O)CC2)c1
InChIInChI=1S/C27H32FN7O3/c1-16(36)34-10-7-17(8-11-34)9-12-35-23(31-24-25(30)32-27(28)33-26(24)35)14-18-13-19(37-2)3-5-21(18)22-6-4-20(15-29)38-22/h3-6,13,17H,7-12,14-15,29H2,1-2H3,(H2,30,32,33)
InChIKeyXZVOCACUZVTNKT-UHFFFAOYSA-N
XLogP3.51
TPSA138.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-[3-[6-amino-2-fluoro-8-[[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]methyl]purin-9-yl]propyl]piperidin-1-yl]ethanone
CID 122667890
2-[[9-[2-(1-acetylpiperidin-4-yl)ethyl]-6-amino-2-chloropurin-8-yl]methyl]-4-methoxybenzonitrile
CID 122667926
1-[3-[2-[6-amino-2-fluoro-8-[[6-(furan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
CID 122668052
1-[4-[2-[6-amino-8-(2-bromo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]ethanone
CID 68675027
3-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-9-yl]ethyl]piperidine-1-sulfonamide
CID 87274723
N-[2-[6-amino-2-fluoro-8-[(6-methyl-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethyl]acetamide
CID 167039705
benzyl 4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperidine-1-carboxylate
CID 58306071
N-[3-[6-amino-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]propyl]cyclopropanecarboxamide
CID 167039574
[5-(2,5-dimethoxyphenyl)furan-2-yl]methanamine
CID 106887065
N-[2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethyl]cyclopropanecarboxamide
CID 90072670
1-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 23029903
N-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]-2-hydroxy-2-methylpropanamide
CID 90072711

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[6-amino-8-[[2-[5-(aminomethyl)furan-2-yl]-5-methoxyphenyl]methyl]-2-fluoropurin-9-yl]ethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[6-amino-8-[[2-[5-(aminomethyl)furan-2-yl]-5-methoxyphenyl]methyl]-2-fluoropurin-9-yl]ethyl]piperidin-1-yl]ethanone (CID 122668022) is 1-[4-[2-[6-amino-8-[[2-[5-(aminomethyl)furan-2-yl]-5-methoxyphenyl]methyl]-2-fluoropurin-9-yl]ethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[6-amino-8-[[2-[5-(aminomethyl)furan-2-yl]-5-methoxyphenyl]methyl]-2-fluoropurin-9-yl]ethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[6-amino-8-[[2-[5-(aminomethyl)furan-2-yl]-5-methoxyphenyl]methyl]-2-fluoropurin-9-yl]ethyl]piperidin-1-yl]ethanone is COc1ccc(-c2ccc(CN)o2)c(Cc2nc3c(N)nc(F)nc3n2CCC2CCN(C(C)=O)CC2)c1.
What is the InChIKey of 1-[4-[2-[6-amino-8-[[2-[5-(aminomethyl)furan-2-yl]-5-methoxyphenyl]methyl]-2-fluoropurin-9-yl]ethyl]piperidin-1-yl]ethanone?
The InChIKey is XZVOCACUZVTNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O3/c1-16(36)34-10-7-17(8-11-34)9-12-35-23(31-24-25(30)32-27(28)33-26(24)35)14-18-13-19(37-2)3-5-21(18)22-6-4-20(15-29)38-22/h3-6,13,17H,7-12,14-15,29H2,1-2H3,(H2,30,32,33).
What are the key properties of 1-[4-[2-[6-amino-8-[[2-[5-(aminomethyl)furan-2-yl]-5-methoxyphenyl]methyl]-2-fluoropurin-9-yl]ethyl]piperidin-1-yl]ethanone?
1-[4-[2-[6-amino-8-[[2-[5-(aminomethyl)furan-2-yl]-5-methoxyphenyl]methyl]-2-fluoropurin-9-yl]ethyl]piperidin-1-yl]ethanone has a molecular weight of 521.60 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[6-amino-8-[[2-[5-(aminomethyl)furan-2-yl]-5-methoxyphenyl]methyl]-2-fluoropurin-9-yl]ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 122668022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).