5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile

C28H30N8O — CID 118537747

IUPAC5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile
SMILESCN1CCN(c2ccc(-c3nc4ncnc(-c5ccc(OC6CCNCC6)c(C#N)c5)c4[nH]3)cc2)CC1
InChIInChI=1S/C28H30N8O/c1-35-12-14-36(15-13-35)22-5-2-19(3-6-22)27-33-26-25(31-18-32-28(26)34-27)20-4-7-24(21(16-20)17-29)37-23-8-10-30-11-9-23/h2-7,16,18,23,30H,8-15H2,1H3,(H,31,32,33,34)
InChIKeyVNRNJXNFBFEFOW-UHFFFAOYSA-N
MW494.60 g/mol
LogP3.44
Rot. Bonds5

About 5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile

5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile (PubChem CID 118537747) has the molecular formula C28H30N8O and a molecular weight of 494.60 g/mol. Its IUPAC name is 5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile.

Molecular Properties

Compound Name5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile
PubChem CID118537747
Molecular FormulaC28H30N8O
Molecular Weight494.60 g/mol
Exact Mass494.25
IUPAC Name5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile
SMILESCN1CCN(c2ccc(-c3nc4ncnc(-c5ccc(OC6CCNCC6)c(C#N)c5)c4[nH]3)cc2)CC1
InChIInChI=1S/C28H30N8O/c1-35-12-14-36(15-13-35)22-5-2-19(3-6-22)27-33-26-25(31-18-32-28(26)34-27)20-4-7-24(21(16-20)17-29)37-23-8-10-30-11-9-23/h2-7,16,18,23,30H,8-15H2,1H3,(H,31,32,33,34)
InChIKeyVNRNJXNFBFEFOW-UHFFFAOYSA-N
XLogP3.44
TPSA105.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile?
The IUPAC name of 5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile (CID 118537747) is 5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile.
What is the SMILES notation for 5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile?
The canonical SMILES for 5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile is CN1CCN(c2ccc(-c3nc4ncnc(-c5ccc(OC6CCNCC6)c(C#N)c5)c4[nH]3)cc2)CC1.
What is the InChIKey of 5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile?
The InChIKey is VNRNJXNFBFEFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O/c1-35-12-14-36(15-13-35)22-5-2-19(3-6-22)27-33-26-25(31-18-32-28(26)34-27)20-4-7-24(21(16-20)17-29)37-23-8-10-30-11-9-23/h2-7,16,18,23,30H,8-15H2,1H3,(H,31,32,33,34).
What are the key properties of 5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile?
5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile has a molecular weight of 494.60 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile is sourced from PubChem (CID 118537747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).