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

C32H40N8O2 — CID 176904011

IUPAC6-amino-9-[1-[2-[1-(azetidin-3-yl)piperidin-4-yl]ethyl]piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one
SMILESNc1ncnc2c1n(-c1ccc(Oc3ccccc3)cc1)c(=O)n2C1CCN(CCC2CCN(C3CNC3)CC2)CC1
InChIInChI=1S/C32H40N8O2/c33-30-29-31(36-22-35-30)40(32(41)39(29)24-6-8-28(9-7-24)42-27-4-2-1-3-5-27)25-13-16-37(17-14-25)15-10-23-11-18-38(19-12-23)26-20-34-21-26/h1-9,22-23,25-26,34H,10-21H2,(H2,33,35,36)
InChIKeyHDOZNZLYOSXMQM-UHFFFAOYSA-N
MW568.73 g/mol
LogP3.67
Rot. Bonds8

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

6-amino-9-[1-[2-[1-(azetidin-3-yl)piperidin-4-yl]ethyl]piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one (PubChem CID 176904011) has the molecular formula C32H40N8O2 and a molecular weight of 568.73 g/mol. Its IUPAC name is 6-amino-9-[1-[2-[1-(azetidin-3-yl)piperidin-4-yl]ethyl]piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one.

Molecular Properties

Compound Name6-amino-9-[1-[2-[1-(azetidin-3-yl)piperidin-4-yl]ethyl]piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one
PubChem CID176904011
Molecular FormulaC32H40N8O2
Molecular Weight568.73 g/mol
Exact Mass568.33
IUPAC Name6-amino-9-[1-[2-[1-(azetidin-3-yl)piperidin-4-yl]ethyl]piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one
SMILESNc1ncnc2c1n(-c1ccc(Oc3ccccc3)cc1)c(=O)n2C1CCN(CCC2CCN(C3CNC3)CC2)CC1
InChIInChI=1S/C32H40N8O2/c33-30-29-31(36-22-35-30)40(32(41)39(29)24-6-8-28(9-7-24)42-27-4-2-1-3-5-27)25-13-16-37(17-14-25)15-10-23-11-18-38(19-12-23)26-20-34-21-26/h1-9,22-23,25-26,34H,10-21H2,(H2,33,35,36)
InChIKeyHDOZNZLYOSXMQM-UHFFFAOYSA-N
XLogP3.67
TPSA106.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.73
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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
6-amino-7-(4-phenoxyphenyl)-9-[1-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperidin-4-yl]purin-8-one;hydrochloride
CID 175992119
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-9-[1-(7-aminoheptyl)piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one;hydrochloride
CID 170946728
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-aminopiperidin-4-yl)-7-(4-phenoxyphenyl)purin-8-one
CID 130300783
ethyl 10-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]decanoate
CID 176904075
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
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
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
5-[3-[3-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]propoxy]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176904063
6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-9-(1-piperidin-4-ylpiperidin-4-yl)purin-8-one;hydrochloride
CID 175992047

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[1-[2-[1-(azetidin-3-yl)piperidin-4-yl]ethyl]piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one?
The IUPAC name of 6-amino-9-[1-[2-[1-(azetidin-3-yl)piperidin-4-yl]ethyl]piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one (CID 176904011) is 6-amino-9-[1-[2-[1-(azetidin-3-yl)piperidin-4-yl]ethyl]piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one.
What is the SMILES notation for 6-amino-9-[1-[2-[1-(azetidin-3-yl)piperidin-4-yl]ethyl]piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one?
The canonical SMILES for 6-amino-9-[1-[2-[1-(azetidin-3-yl)piperidin-4-yl]ethyl]piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one is Nc1ncnc2c1n(-c1ccc(Oc3ccccc3)cc1)c(=O)n2C1CCN(CCC2CCN(C3CNC3)CC2)CC1.
What is the InChIKey of 6-amino-9-[1-[2-[1-(azetidin-3-yl)piperidin-4-yl]ethyl]piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one?
The InChIKey is HDOZNZLYOSXMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O2/c33-30-29-31(36-22-35-30)40(32(41)39(29)24-6-8-28(9-7-24)42-27-4-2-1-3-5-27)25-13-16-37(17-14-25)15-10-23-11-18-38(19-12-23)26-20-34-21-26/h1-9,22-23,25-26,34H,10-21H2,(H2,33,35,36).
What are the key properties of 6-amino-9-[1-[2-[1-(azetidin-3-yl)piperidin-4-yl]ethyl]piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one?
6-amino-9-[1-[2-[1-(azetidin-3-yl)piperidin-4-yl]ethyl]piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one has a molecular weight of 568.73 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[1-[2-[1-(azetidin-3-yl)piperidin-4-yl]ethyl]piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one is sourced from PubChem (CID 176904011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).