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

C29H38ClN7O2 — CID 170946728

IUPAC6-amino-9-[1-(7-aminoheptyl)piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one;hydrochloride
SMILESCl.NCCCCCCCN1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C29H37N7O2.ClH/c30-17-7-2-1-3-8-18-34-19-15-23(16-20-34)36-28-26(27(31)32-21-33-28)35(29(36)37)22-11-13-25(14-12-22)38-24-9-5-4-6-10-24;/h4-6,9-14,21,23H,1-3,7-8,15-20,30H2,(H2,31,32,33);1H
InChIKeyRCAHPPUXGBMGSU-UHFFFAOYSA-N
MW552.12 g/mol
LogP4.92
Rot. Bonds11

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

6-amino-9-[1-(7-aminoheptyl)piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one;hydrochloride (PubChem CID 170946728) has the molecular formula C29H38ClN7O2 and a molecular weight of 552.12 g/mol. Its IUPAC name is 6-amino-9-[1-(7-aminoheptyl)piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one;hydrochloride.

Molecular Properties

Compound Name6-amino-9-[1-(7-aminoheptyl)piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one;hydrochloride
PubChem CID170946728
Molecular FormulaC29H38ClN7O2
Molecular Weight552.12 g/mol
Exact Mass551.28
IUPAC Name6-amino-9-[1-(7-aminoheptyl)piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one;hydrochloride
SMILESCl.NCCCCCCCN1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C29H37N7O2.ClH/c30-17-7-2-1-3-8-18-34-19-15-23(16-20-34)36-28-26(27(31)32-21-33-28)35(29(36)37)22-11-13-25(14-12-22)38-24-9-5-4-6-10-24;/h4-6,9-14,21,23H,1-3,7-8,15-20,30H2,(H2,31,32,33);1H
InChIKeyRCAHPPUXGBMGSU-UHFFFAOYSA-N
XLogP4.92
TPSA117.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.12
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-amino-9-[1-(7-aminoheptyl)piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one;hydrochloride with MolForge

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Related Compounds

ethyl 10-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]decanoate
CID 176904075
6-amino-9-(1-aminopiperidin-4-yl)-7-(4-phenoxyphenyl)purin-8-one
CID 130300783
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-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
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
6-amino-7-(4-phenoxyphenyl)-9-[(3R)-1-[(E)-4-thiomorpholin-4-ylbut-2-enoyl]pyrrolidin-3-yl]purin-8-one
CID 89454999
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-[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-9-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
CID 123635135
(E)-2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
CID 122511592
(Z)-2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-ethoxy-4-methylpent-2-enenitrile
CID 122511966

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[1-(7-aminoheptyl)piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one;hydrochloride?
The IUPAC name of 6-amino-9-[1-(7-aminoheptyl)piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one;hydrochloride (CID 170946728) is 6-amino-9-[1-(7-aminoheptyl)piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one;hydrochloride.
What is the SMILES notation for 6-amino-9-[1-(7-aminoheptyl)piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one;hydrochloride?
The canonical SMILES for 6-amino-9-[1-(7-aminoheptyl)piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one;hydrochloride is Cl.NCCCCCCCN1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.
What is the InChIKey of 6-amino-9-[1-(7-aminoheptyl)piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one;hydrochloride?
The InChIKey is RCAHPPUXGBMGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O2.ClH/c30-17-7-2-1-3-8-18-34-19-15-23(16-20-34)36-28-26(27(31)32-21-33-28)35(29(36)37)22-11-13-25(14-12-22)38-24-9-5-4-6-10-24;/h4-6,9-14,21,23H,1-3,7-8,15-20,30H2,(H2,31,32,33);1H.
What are the key properties of 6-amino-9-[1-(7-aminoheptyl)piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one;hydrochloride?
6-amino-9-[1-(7-aminoheptyl)piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one;hydrochloride has a molecular weight of 552.12 g/mol, XLogP of 4.92, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[1-(7-aminoheptyl)piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one;hydrochloride is sourced from PubChem (CID 170946728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).