2-[(5-fluoro-2-hydroxyphenyl)-(7H-purin-8-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one

C32H29FN6O2 — CID 166509748

IUPAC2-[(5-fluoro-2-hydroxyphenyl)-(7H-purin-8-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one
SMILESCN1CCC(c2ccc(-c3ccc4c(c3)C(=O)N(C(c3nc5ncncc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1
InChIInChI=1S/C32H29FN6O2/c1-38-12-10-21(11-13-38)19-2-4-20(5-3-19)22-6-7-23-17-39(32(41)25(23)14-22)29(26-15-24(33)8-9-28(26)40)31-36-27-16-34-18-35-30(27)37-31/h2-9,14-16,18,21,29,40H,10-13,17H2,1H3,(H,34,35,36,37)
InChIKeyFVELVIOTXZDASR-UHFFFAOYSA-N
MW548.62 g/mol
LogP5.42
Rot. Bonds5

About 2-[(5-fluoro-2-hydroxyphenyl)-(7H-purin-8-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one

2-[(5-fluoro-2-hydroxyphenyl)-(7H-purin-8-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one (PubChem CID 166509748) has the molecular formula C32H29FN6O2 and a molecular weight of 548.62 g/mol. Its IUPAC name is 2-[(5-fluoro-2-hydroxyphenyl)-(7H-purin-8-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(5-fluoro-2-hydroxyphenyl)-(7H-purin-8-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one
PubChem CID166509748
Molecular FormulaC32H29FN6O2
Molecular Weight548.62 g/mol
Exact Mass548.23
IUPAC Name2-[(5-fluoro-2-hydroxyphenyl)-(7H-purin-8-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one
SMILESCN1CCC(c2ccc(-c3ccc4c(c3)C(=O)N(C(c3nc5ncncc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1
InChIInChI=1S/C32H29FN6O2/c1-38-12-10-21(11-13-38)19-2-4-20(5-3-19)22-6-7-23-17-39(32(41)25(23)14-22)29(26-15-24(33)8-9-28(26)40)31-36-27-16-34-18-35-30(27)37-31/h2-9,14-16,18,21,29,40H,10-13,17H2,1H3,(H,34,35,36,37)
InChIKeyFVELVIOTXZDASR-UHFFFAOYSA-N
XLogP5.42
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.62
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-hydroxyphenyl)-(7H-purin-8-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one?
The IUPAC name of 2-[(5-fluoro-2-hydroxyphenyl)-(7H-purin-8-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one (CID 166509748) is 2-[(5-fluoro-2-hydroxyphenyl)-(7H-purin-8-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(5-fluoro-2-hydroxyphenyl)-(7H-purin-8-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(5-fluoro-2-hydroxyphenyl)-(7H-purin-8-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one is CN1CCC(c2ccc(-c3ccc4c(c3)C(=O)N(C(c3nc5ncncc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1.
What is the InChIKey of 2-[(5-fluoro-2-hydroxyphenyl)-(7H-purin-8-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one?
The InChIKey is FVELVIOTXZDASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN6O2/c1-38-12-10-21(11-13-38)19-2-4-20(5-3-19)22-6-7-23-17-39(32(41)25(23)14-22)29(26-15-24(33)8-9-28(26)40)31-36-27-16-34-18-35-30(27)37-31/h2-9,14-16,18,21,29,40H,10-13,17H2,1H3,(H,34,35,36,37).
What are the key properties of 2-[(5-fluoro-2-hydroxyphenyl)-(7H-purin-8-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one?
2-[(5-fluoro-2-hydroxyphenyl)-(7H-purin-8-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one has a molecular weight of 548.62 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-hydroxyphenyl)-(7H-purin-8-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 166509748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).