6-amino-9-(1-aminopiperidin-4-yl)-7-(4-phenoxyphenyl)purin-8-one

C22H23N7O2 — CID 130300783

IUPAC6-amino-9-(1-aminopiperidin-4-yl)-7-(4-phenoxyphenyl)purin-8-one
SMILESNc1ncnc2c1n(-c1ccc(Oc3ccccc3)cc1)c(=O)n2C1CCN(N)CC1
InChIInChI=1S/C22H23N7O2/c23-20-19-21(26-14-25-20)29(16-10-12-27(24)13-11-16)22(30)28(19)15-6-8-18(9-7-15)31-17-4-2-1-3-5-17/h1-9,14,16H,10-13,24H2,(H2,23,25,26)
InChIKeyPJFVCAUUDNZJBG-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.47
Rot. Bonds4

About 6-amino-9-(1-aminopiperidin-4-yl)-7-(4-phenoxyphenyl)purin-8-one

6-amino-9-(1-aminopiperidin-4-yl)-7-(4-phenoxyphenyl)purin-8-one (PubChem CID 130300783) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 6-amino-9-(1-aminopiperidin-4-yl)-7-(4-phenoxyphenyl)purin-8-one.

Molecular Properties

Compound Name6-amino-9-(1-aminopiperidin-4-yl)-7-(4-phenoxyphenyl)purin-8-one
PubChem CID130300783
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name6-amino-9-(1-aminopiperidin-4-yl)-7-(4-phenoxyphenyl)purin-8-one
SMILESNc1ncnc2c1n(-c1ccc(Oc3ccccc3)cc1)c(=O)n2C1CCN(N)CC1
InChIInChI=1S/C22H23N7O2/c23-20-19-21(26-14-25-20)29(16-10-12-27(24)13-11-16)22(30)28(19)15-6-8-18(9-7-15)31-17-4-2-1-3-5-17/h1-9,14,16H,10-13,24H2,(H2,23,25,26)
InChIKeyPJFVCAUUDNZJBG-UHFFFAOYSA-N
XLogP2.47
TPSA117.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-amino-9-[1-(7-aminoheptyl)piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one;hydrochloride
CID 170946728
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-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate
CID 176903986
6-amino-9-[1-[2-[1-(azetidin-3-yl)piperidin-4-yl]ethyl]piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one
CID 176904011
ethyl 10-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]decanoate
CID 176904075
3-(1-aminocyclopropyl)-2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]prop-2-enenitrile
CID 140641548
(E)-2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
CID 122511592
2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
CID 122512000
6-amino-9-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
CID 123635135
6-amino-7-(4-phenoxyphenyl)-9-[(3R)-1-[(E)-4-thiomorpholin-4-ylbut-2-enoyl]pyrrolidin-3-yl]purin-8-one
CID 89454999
(Z)-2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-ethoxy-4-methylpent-2-enenitrile
CID 122511966
6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(4-fluorophenoxy)phenyl]purin-8-one
CID 89455384

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-(1-aminopiperidin-4-yl)-7-(4-phenoxyphenyl)purin-8-one?
The IUPAC name of 6-amino-9-(1-aminopiperidin-4-yl)-7-(4-phenoxyphenyl)purin-8-one (CID 130300783) is 6-amino-9-(1-aminopiperidin-4-yl)-7-(4-phenoxyphenyl)purin-8-one.
What is the SMILES notation for 6-amino-9-(1-aminopiperidin-4-yl)-7-(4-phenoxyphenyl)purin-8-one?
The canonical SMILES for 6-amino-9-(1-aminopiperidin-4-yl)-7-(4-phenoxyphenyl)purin-8-one is Nc1ncnc2c1n(-c1ccc(Oc3ccccc3)cc1)c(=O)n2C1CCN(N)CC1.
What is the InChIKey of 6-amino-9-(1-aminopiperidin-4-yl)-7-(4-phenoxyphenyl)purin-8-one?
The InChIKey is PJFVCAUUDNZJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2/c23-20-19-21(26-14-25-20)29(16-10-12-27(24)13-11-16)22(30)28(19)15-6-8-18(9-7-15)31-17-4-2-1-3-5-17/h1-9,14,16H,10-13,24H2,(H2,23,25,26).
What are the key properties of 6-amino-9-(1-aminopiperidin-4-yl)-7-(4-phenoxyphenyl)purin-8-one?
6-amino-9-(1-aminopiperidin-4-yl)-7-(4-phenoxyphenyl)purin-8-one has a molecular weight of 417.47 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-(1-aminopiperidin-4-yl)-7-(4-phenoxyphenyl)purin-8-one is sourced from PubChem (CID 130300783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).