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

C29H36ClN7O3 — CID 175992190

IUPAC6-amino-7-[4-(4-methoxyphenoxy)-3-methylphenyl]-9-(1-piperidin-4-ylpiperidin-4-yl)purin-8-one;hydrochloride
SMILESCOc1ccc(Oc2ccc(-n3c(=O)n(C4CCN(C5CCNCC5)CC4)c4ncnc(N)c43)cc2C)cc1.Cl
InChIInChI=1S/C29H35N7O3.ClH/c1-19-17-22(3-8-25(19)39-24-6-4-23(38-2)5-7-24)35-26-27(30)32-18-33-28(26)36(29(35)37)21-11-15-34(16-12-21)20-9-13-31-14-10-20;/h3-8,17-18,20-21,31H,9-16H2,1-2H3,(H2,30,32,33);1H
InChIKeyHZVBWQLZRXZPMA-UHFFFAOYSA-N
MW566.11 g/mol
LogP4.08
Rot. Bonds6

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

6-amino-7-[4-(4-methoxyphenoxy)-3-methylphenyl]-9-(1-piperidin-4-ylpiperidin-4-yl)purin-8-one;hydrochloride (PubChem CID 175992190) has the molecular formula C29H36ClN7O3 and a molecular weight of 566.11 g/mol. Its IUPAC name is 6-amino-7-[4-(4-methoxyphenoxy)-3-methylphenyl]-9-(1-piperidin-4-ylpiperidin-4-yl)purin-8-one;hydrochloride.

Molecular Properties

Compound Name6-amino-7-[4-(4-methoxyphenoxy)-3-methylphenyl]-9-(1-piperidin-4-ylpiperidin-4-yl)purin-8-one;hydrochloride
PubChem CID175992190
Molecular FormulaC29H36ClN7O3
Molecular Weight566.11 g/mol
Exact Mass565.26
IUPAC Name6-amino-7-[4-(4-methoxyphenoxy)-3-methylphenyl]-9-(1-piperidin-4-ylpiperidin-4-yl)purin-8-one;hydrochloride
SMILESCOc1ccc(Oc2ccc(-n3c(=O)n(C4CCN(C5CCNCC5)CC4)c4ncnc(N)c43)cc2C)cc1.Cl
InChIInChI=1S/C29H35N7O3.ClH/c1-19-17-22(3-8-25(19)39-24-6-4-23(38-2)5-7-24)35-26-27(30)32-18-33-28(26)36(29(35)37)21-11-15-34(16-12-21)20-9-13-31-14-10-20;/h3-8,17-18,20-21,31H,9-16H2,1-2H3,(H2,30,32,33);1H
InChIKeyHZVBWQLZRXZPMA-UHFFFAOYSA-N
XLogP4.08
TPSA112.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.11
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7-[4-(4-methoxyphenoxy)-3-methylphenyl]-9-(1-piperidin-4-ylpiperidin-4-yl)purin-8-one;hydrochloride?
The IUPAC name of 6-amino-7-[4-(4-methoxyphenoxy)-3-methylphenyl]-9-(1-piperidin-4-ylpiperidin-4-yl)purin-8-one;hydrochloride (CID 175992190) is 6-amino-7-[4-(4-methoxyphenoxy)-3-methylphenyl]-9-(1-piperidin-4-ylpiperidin-4-yl)purin-8-one;hydrochloride.
What is the SMILES notation for 6-amino-7-[4-(4-methoxyphenoxy)-3-methylphenyl]-9-(1-piperidin-4-ylpiperidin-4-yl)purin-8-one;hydrochloride?
The canonical SMILES for 6-amino-7-[4-(4-methoxyphenoxy)-3-methylphenyl]-9-(1-piperidin-4-ylpiperidin-4-yl)purin-8-one;hydrochloride is COc1ccc(Oc2ccc(-n3c(=O)n(C4CCN(C5CCNCC5)CC4)c4ncnc(N)c43)cc2C)cc1.Cl.
What is the InChIKey of 6-amino-7-[4-(4-methoxyphenoxy)-3-methylphenyl]-9-(1-piperidin-4-ylpiperidin-4-yl)purin-8-one;hydrochloride?
The InChIKey is HZVBWQLZRXZPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3.ClH/c1-19-17-22(3-8-25(19)39-24-6-4-23(38-2)5-7-24)35-26-27(30)32-18-33-28(26)36(29(35)37)21-11-15-34(16-12-21)20-9-13-31-14-10-20;/h3-8,17-18,20-21,31H,9-16H2,1-2H3,(H2,30,32,33);1H.
What are the key properties of 6-amino-7-[4-(4-methoxyphenoxy)-3-methylphenyl]-9-(1-piperidin-4-ylpiperidin-4-yl)purin-8-one;hydrochloride?
6-amino-7-[4-(4-methoxyphenoxy)-3-methylphenyl]-9-(1-piperidin-4-ylpiperidin-4-yl)purin-8-one;hydrochloride has a molecular weight of 566.11 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-[4-(4-methoxyphenoxy)-3-methylphenyl]-9-(1-piperidin-4-ylpiperidin-4-yl)purin-8-one;hydrochloride is sourced from PubChem (CID 175992190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).