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

C30H32N8O3 — CID 118537650

IUPAC2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]benzonitrile
SMILESCN1CCN(c2ccc(-c3nc4ncnc(-c5ccc(OC6CCN(C(=O)CO)CC6)c(C#N)c5)c4[nH]3)cc2)CC1
InChIInChI=1S/C30H32N8O3/c1-36-12-14-37(15-13-36)23-5-2-20(3-6-23)29-34-28-27(32-19-33-30(28)35-29)21-4-7-25(22(16-21)17-31)41-24-8-10-38(11-9-24)26(40)18-39/h2-7,16,19,24,39H,8-15,18H2,1H3,(H,32,33,34,35)
InChIKeyHIUCWYPTDQQKJJ-UHFFFAOYSA-N
MW552.64 g/mol
LogP2.67
Rot. Bonds6

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

2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]benzonitrile (PubChem CID 118537650) has the molecular formula C30H32N8O3 and a molecular weight of 552.64 g/mol. Its IUPAC name is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]benzonitrile
PubChem CID118537650
Molecular FormulaC30H32N8O3
Molecular Weight552.64 g/mol
Exact Mass552.26
IUPAC Name2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]benzonitrile
SMILESCN1CCN(c2ccc(-c3nc4ncnc(-c5ccc(OC6CCN(C(=O)CO)CC6)c(C#N)c5)c4[nH]3)cc2)CC1
InChIInChI=1S/C30H32N8O3/c1-36-12-14-37(15-13-36)23-5-2-20(3-6-23)29-34-28-27(32-19-33-30(28)35-29)21-4-7-25(22(16-21)17-31)41-24-8-10-38(11-9-24)26(40)18-39/h2-7,16,19,24,39H,8-15,18H2,1H3,(H,32,33,34,35)
InChIKeyHIUCWYPTDQQKJJ-UHFFFAOYSA-N
XLogP2.67
TPSA134.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.64
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]benzonitrile?
The IUPAC name of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]benzonitrile (CID 118537650) is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]benzonitrile.
What is the SMILES notation for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]benzonitrile?
The canonical SMILES for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]benzonitrile is CN1CCN(c2ccc(-c3nc4ncnc(-c5ccc(OC6CCN(C(=O)CO)CC6)c(C#N)c5)c4[nH]3)cc2)CC1.
What is the InChIKey of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]benzonitrile?
The InChIKey is HIUCWYPTDQQKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O3/c1-36-12-14-37(15-13-36)23-5-2-20(3-6-23)29-34-28-27(32-19-33-30(28)35-29)21-4-7-25(22(16-21)17-31)41-24-8-10-38(11-9-24)26(40)18-39/h2-7,16,19,24,39H,8-15,18H2,1H3,(H,32,33,34,35).
What are the key properties of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]benzonitrile?
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]benzonitrile has a molecular weight of 552.64 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]benzonitrile is sourced from PubChem (CID 118537650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).