6-amino-9-[(3R,4R)-1-[2-[1-(azetidin-3-yl)piperidin-4-yl]ethyl]-3-fluoropiperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one

C32H39FN8O2 — CID 175992086

IUPAC6-amino-9-[(3R,4R)-1-[2-[1-(azetidin-3-yl)piperidin-4-yl]ethyl]-3-fluoropiperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one
SMILESNc1ncnc2c1n(-c1ccc(Oc3ccccc3)cc1)c(=O)n2[C@@H]1CCN(CCC2CCN(C3CNC3)CC2)C[C@H]1F
InChIInChI=1S/C32H39FN8O2/c33-27-20-38(14-10-22-11-16-39(17-12-22)24-18-35-19-24)15-13-28(27)41-31-29(30(34)36-21-37-31)40(32(41)42)23-6-8-26(9-7-23)43-25-4-2-1-3-5-25/h1-9,21-22,24,27-28,35H,10-20H2,(H2,34,36,37)/t27-,28-/m1/s1
InChIKeyXOFNHEAFZLZHGY-VSGBNLITSA-N
MW586.72 g/mol
LogP3.62
Rot. Bonds8

About 6-amino-9-[(3R,4R)-1-[2-[1-(azetidin-3-yl)piperidin-4-yl]ethyl]-3-fluoropiperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one

6-amino-9-[(3R,4R)-1-[2-[1-(azetidin-3-yl)piperidin-4-yl]ethyl]-3-fluoropiperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one (PubChem CID 175992086) has the molecular formula C32H39FN8O2 and a molecular weight of 586.72 g/mol. Its IUPAC name is 6-amino-9-[(3R,4R)-1-[2-[1-(azetidin-3-yl)piperidin-4-yl]ethyl]-3-fluoropiperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one.

Molecular Properties

Compound Name6-amino-9-[(3R,4R)-1-[2-[1-(azetidin-3-yl)piperidin-4-yl]ethyl]-3-fluoropiperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one
PubChem CID175992086
Molecular FormulaC32H39FN8O2
Molecular Weight586.72 g/mol
Exact Mass586.32
IUPAC Name6-amino-9-[(3R,4R)-1-[2-[1-(azetidin-3-yl)piperidin-4-yl]ethyl]-3-fluoropiperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one
SMILESNc1ncnc2c1n(-c1ccc(Oc3ccccc3)cc1)c(=O)n2[C@@H]1CCN(CCC2CCN(C3CNC3)CC2)C[C@H]1F
InChIInChI=1S/C32H39FN8O2/c33-27-20-38(14-10-22-11-16-39(17-12-22)24-18-35-19-24)15-13-28(27)41-31-29(30(34)36-21-37-31)40(32(41)42)23-6-8-26(9-7-23)43-25-4-2-1-3-5-25/h1-9,21-22,24,27-28,35H,10-20H2,(H2,34,36,37)/t27-,28-/m1/s1
InChIKeyXOFNHEAFZLZHGY-VSGBNLITSA-N
XLogP3.62
TPSA106.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.72
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-amino-9-[(3R,4R)-1-[2-[1-(azetidin-3-yl)piperidin-4-yl]ethyl]-3-fluoropiperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one with MolForge

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Related Compounds

6-amino-9-[1-[2-[1-(azetidin-3-yl)piperidin-4-yl]ethyl]piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one
CID 176904011
5-[3-[4-[2-[(3R,4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3-fluoropiperidin-1-yl]ethyl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176904077
tert-butyl 3-[4-[2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]azetidine-1-carboxylate
CID 176903994
6-amino-7-(4-phenoxyphenyl)-9-[1-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperidin-4-yl]purin-8-one;hydrochloride
CID 175992119
5-[3-[4-[2-[(4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3,3-difluoropiperidin-1-yl]ethyl]piperidin-1-yl]azetidin-1-yl]pyridine-2-carboxylic acid;hydrochloride
CID 176904017
tert-butyl (3R,4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3-fluoropiperidine-1-carboxylate
CID 175992030
5-[3-[4-[2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]ethyl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176903997
6-amino-9-[1-(7-aminoheptyl)piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one;hydrochloride
CID 170946728
6-amino-9-(1-aminopiperidin-4-yl)-7-(4-phenoxyphenyl)purin-8-one
CID 130300783
tert-butyl 3-[4-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate
CID 176903986
ethyl 10-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]decanoate
CID 176904075
1-[(3S)-1-[1-(azetidin-3-yl)piperidin-4-yl]-3-fluoropiperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 155358045

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[(3R,4R)-1-[2-[1-(azetidin-3-yl)piperidin-4-yl]ethyl]-3-fluoropiperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one?
The IUPAC name of 6-amino-9-[(3R,4R)-1-[2-[1-(azetidin-3-yl)piperidin-4-yl]ethyl]-3-fluoropiperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one (CID 175992086) is 6-amino-9-[(3R,4R)-1-[2-[1-(azetidin-3-yl)piperidin-4-yl]ethyl]-3-fluoropiperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one.
What is the SMILES notation for 6-amino-9-[(3R,4R)-1-[2-[1-(azetidin-3-yl)piperidin-4-yl]ethyl]-3-fluoropiperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one?
The canonical SMILES for 6-amino-9-[(3R,4R)-1-[2-[1-(azetidin-3-yl)piperidin-4-yl]ethyl]-3-fluoropiperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one is Nc1ncnc2c1n(-c1ccc(Oc3ccccc3)cc1)c(=O)n2[C@@H]1CCN(CCC2CCN(C3CNC3)CC2)C[C@H]1F.
What is the InChIKey of 6-amino-9-[(3R,4R)-1-[2-[1-(azetidin-3-yl)piperidin-4-yl]ethyl]-3-fluoropiperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one?
The InChIKey is XOFNHEAFZLZHGY-VSGBNLITSA-N. The full InChI is InChI=1S/C32H39FN8O2/c33-27-20-38(14-10-22-11-16-39(17-12-22)24-18-35-19-24)15-13-28(27)41-31-29(30(34)36-21-37-31)40(32(41)42)23-6-8-26(9-7-23)43-25-4-2-1-3-5-25/h1-9,21-22,24,27-28,35H,10-20H2,(H2,34,36,37)/t27-,28-/m1/s1.
What are the key properties of 6-amino-9-[(3R,4R)-1-[2-[1-(azetidin-3-yl)piperidin-4-yl]ethyl]-3-fluoropiperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one?
6-amino-9-[(3R,4R)-1-[2-[1-(azetidin-3-yl)piperidin-4-yl]ethyl]-3-fluoropiperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one has a molecular weight of 586.72 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[(3R,4R)-1-[2-[1-(azetidin-3-yl)piperidin-4-yl]ethyl]-3-fluoropiperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one is sourced from PubChem (CID 175992086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).