6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-9-(1-piperidin-4-ylpiperidin-4-yl)purin-8-one;hydrochloride

C26H30ClFN8O2 — CID 175992047

IUPAC6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-9-(1-piperidin-4-ylpiperidin-4-yl)purin-8-one;hydrochloride
SMILESCl.Nc1ncnc2c1n(-c1ccc(Oc3ccc(F)cc3)nc1)c(=O)n2C1CCN(C2CCNCC2)CC1
InChIInChI=1S/C26H29FN8O2.ClH/c27-17-1-4-21(5-2-17)37-22-6-3-20(15-30-22)34-23-24(28)31-16-32-25(23)35(26(34)36)19-9-13-33(14-10-19)18-7-11-29-12-8-18;/h1-6,15-16,18-19,29H,7-14H2,(H2,28,31,32);1H
InChIKeyAXYKSLOJIFMAJD-UHFFFAOYSA-N
MW541.03 g/mol
LogP3.30
Rot. Bonds5

About 6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-9-(1-piperidin-4-ylpiperidin-4-yl)purin-8-one;hydrochloride

6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-9-(1-piperidin-4-ylpiperidin-4-yl)purin-8-one;hydrochloride (PubChem CID 175992047) has the molecular formula C26H30ClFN8O2 and a molecular weight of 541.03 g/mol. Its IUPAC name is 6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-9-(1-piperidin-4-ylpiperidin-4-yl)purin-8-one;hydrochloride.

Molecular Properties

Compound Name6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-9-(1-piperidin-4-ylpiperidin-4-yl)purin-8-one;hydrochloride
PubChem CID175992047
Molecular FormulaC26H30ClFN8O2
Molecular Weight541.03 g/mol
Exact Mass540.22
IUPAC Name6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-9-(1-piperidin-4-ylpiperidin-4-yl)purin-8-one;hydrochloride
SMILESCl.Nc1ncnc2c1n(-c1ccc(Oc3ccc(F)cc3)nc1)c(=O)n2C1CCN(C2CCNCC2)CC1
InChIInChI=1S/C26H29FN8O2.ClH/c27-17-1-4-21(5-2-17)37-22-6-3-20(15-30-22)34-23-24(28)31-16-32-25(23)35(26(34)36)19-9-13-33(14-10-19)18-7-11-29-12-8-18;/h1-6,15-16,18-19,29H,7-14H2,(H2,28,31,32);1H
InChIKeyAXYKSLOJIFMAJD-UHFFFAOYSA-N
XLogP3.30
TPSA116.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.03
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-9-(1-piperidin-4-ylpiperidin-4-yl)purin-8-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[4-[6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-8-oxopurin-9-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 175992145
6-amino-7-(4-phenoxyphenyl)-9-[1-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperidin-4-yl]purin-8-one;hydrochloride
CID 175992119
6-amino-7-[4-(4-methoxyphenoxy)-3-methylphenyl]-9-(1-piperidin-4-ylpiperidin-4-yl)purin-8-one;hydrochloride
CID 175992190
6-amino-9-(1-aminopiperidin-4-yl)-7-(4-phenoxyphenyl)purin-8-one
CID 130300783
6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(4-fluorophenoxy)phenyl]purin-8-one
CID 89455384
6-amino-9-[1-[2-[1-(azetidin-3-yl)piperidin-4-yl]ethyl]piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one
CID 176904011
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-(7-aminoheptyl)piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one;hydrochloride
CID 170946728
6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(3,5-difluorophenoxy)phenyl]purin-8-one
CID 89455156
5-[3-[4-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 175992133
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
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

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-9-(1-piperidin-4-ylpiperidin-4-yl)purin-8-one;hydrochloride?
The IUPAC name of 6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-9-(1-piperidin-4-ylpiperidin-4-yl)purin-8-one;hydrochloride (CID 175992047) is 6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-9-(1-piperidin-4-ylpiperidin-4-yl)purin-8-one;hydrochloride.
What is the SMILES notation for 6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-9-(1-piperidin-4-ylpiperidin-4-yl)purin-8-one;hydrochloride?
The canonical SMILES for 6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-9-(1-piperidin-4-ylpiperidin-4-yl)purin-8-one;hydrochloride is Cl.Nc1ncnc2c1n(-c1ccc(Oc3ccc(F)cc3)nc1)c(=O)n2C1CCN(C2CCNCC2)CC1.
What is the InChIKey of 6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-9-(1-piperidin-4-ylpiperidin-4-yl)purin-8-one;hydrochloride?
The InChIKey is AXYKSLOJIFMAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8O2.ClH/c27-17-1-4-21(5-2-17)37-22-6-3-20(15-30-22)34-23-24(28)31-16-32-25(23)35(26(34)36)19-9-13-33(14-10-19)18-7-11-29-12-8-18;/h1-6,15-16,18-19,29H,7-14H2,(H2,28,31,32);1H.
What are the key properties of 6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-9-(1-piperidin-4-ylpiperidin-4-yl)purin-8-one;hydrochloride?
6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-9-(1-piperidin-4-ylpiperidin-4-yl)purin-8-one;hydrochloride has a molecular weight of 541.03 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-9-(1-piperidin-4-ylpiperidin-4-yl)purin-8-one;hydrochloride is sourced from PubChem (CID 175992047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).