6-amino-7-(4-phenoxyphenyl)-9-[1-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperidin-4-yl]purin-8-one;hydrochloride

C33H43ClN8O2 — CID 175992119

IUPAC6-amino-7-(4-phenoxyphenyl)-9-[1-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperidin-4-yl]purin-8-one;hydrochloride
SMILESCl.Nc1ncnc2c1n(-c1ccc(Oc3ccccc3)cc1)c(=O)n2C1CCN(CC2CCN(C3CCNCC3)CC2)CC1
InChIInChI=1S/C33H42N8O2.ClH/c34-31-30-32(37-23-36-31)41(33(42)40(30)26-6-8-29(9-7-26)43-28-4-2-1-3-5-28)27-14-18-38(19-15-27)22-24-12-20-39(21-13-24)25-10-16-35-17-11-25;/h1-9,23-25,27,35H,10-22H2,(H2,34,36,37);1H
InChIKeyALHSSNGLGOZIED-UHFFFAOYSA-N
MW619.21 g/mol
LogP4.48
Rot. Bonds7

About 6-amino-7-(4-phenoxyphenyl)-9-[1-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperidin-4-yl]purin-8-one;hydrochloride

6-amino-7-(4-phenoxyphenyl)-9-[1-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperidin-4-yl]purin-8-one;hydrochloride (PubChem CID 175992119) has the molecular formula C33H43ClN8O2 and a molecular weight of 619.21 g/mol. Its IUPAC name is 6-amino-7-(4-phenoxyphenyl)-9-[1-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperidin-4-yl]purin-8-one;hydrochloride.

Molecular Properties

Compound Name6-amino-7-(4-phenoxyphenyl)-9-[1-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperidin-4-yl]purin-8-one;hydrochloride
PubChem CID175992119
Molecular FormulaC33H43ClN8O2
Molecular Weight619.21 g/mol
Exact Mass618.32
IUPAC Name6-amino-7-(4-phenoxyphenyl)-9-[1-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperidin-4-yl]purin-8-one;hydrochloride
SMILESCl.Nc1ncnc2c1n(-c1ccc(Oc3ccccc3)cc1)c(=O)n2C1CCN(CC2CCN(C3CCNCC3)CC2)CC1
InChIInChI=1S/C33H42N8O2.ClH/c34-31-30-32(37-23-36-31)41(33(42)40(30)26-6-8-29(9-7-26)43-28-4-2-1-3-5-28)27-14-18-38(19-15-27)22-24-12-20-39(21-13-24)25-10-16-35-17-11-25;/h1-9,23-25,27,35H,10-22H2,(H2,34,36,37);1H
InChIKeyALHSSNGLGOZIED-UHFFFAOYSA-N
XLogP4.48
TPSA106.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.21
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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
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
6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-9-(1-piperidin-4-ylpiperidin-4-yl)purin-8-one;hydrochloride
CID 175992047
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
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-(4-methoxyphenoxy)-3-methylphenyl]-9-(1-piperidin-4-ylpiperidin-4-yl)purin-8-one;hydrochloride
CID 175992190
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
ethyl 10-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]decanoate
CID 176904075
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
3-(1-aminocyclopropyl)-2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]prop-2-enenitrile
CID 140641548
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

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(4-phenoxyphenyl)-9-[1-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperidin-4-yl]purin-8-one;hydrochloride?
The IUPAC name of 6-amino-7-(4-phenoxyphenyl)-9-[1-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperidin-4-yl]purin-8-one;hydrochloride (CID 175992119) is 6-amino-7-(4-phenoxyphenyl)-9-[1-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperidin-4-yl]purin-8-one;hydrochloride.
What is the SMILES notation for 6-amino-7-(4-phenoxyphenyl)-9-[1-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperidin-4-yl]purin-8-one;hydrochloride?
The canonical SMILES for 6-amino-7-(4-phenoxyphenyl)-9-[1-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperidin-4-yl]purin-8-one;hydrochloride is Cl.Nc1ncnc2c1n(-c1ccc(Oc3ccccc3)cc1)c(=O)n2C1CCN(CC2CCN(C3CCNCC3)CC2)CC1.
What is the InChIKey of 6-amino-7-(4-phenoxyphenyl)-9-[1-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperidin-4-yl]purin-8-one;hydrochloride?
The InChIKey is ALHSSNGLGOZIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N8O2.ClH/c34-31-30-32(37-23-36-31)41(33(42)40(30)26-6-8-29(9-7-26)43-28-4-2-1-3-5-28)27-14-18-38(19-15-27)22-24-12-20-39(21-13-24)25-10-16-35-17-11-25;/h1-9,23-25,27,35H,10-22H2,(H2,34,36,37);1H.
What are the key properties of 6-amino-7-(4-phenoxyphenyl)-9-[1-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperidin-4-yl]purin-8-one;hydrochloride?
6-amino-7-(4-phenoxyphenyl)-9-[1-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperidin-4-yl]purin-8-one;hydrochloride has a molecular weight of 619.21 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(4-phenoxyphenyl)-9-[1-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperidin-4-yl]purin-8-one;hydrochloride is sourced from PubChem (CID 175992119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).