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

C30H30F2N8O2 — CID 118537399

IUPAC2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]benzonitrile
SMILESCN1CCN(c2ccc(-c3nc4ncnc(-c5ccc(OC6CCN(C(=O)C(F)F)CC6)c(C#N)c5)c4[nH]3)cc2)CC1
InChIInChI=1S/C30H30F2N8O2/c1-38-12-14-39(15-13-38)22-5-2-19(3-6-22)28-36-26-25(34-18-35-29(26)37-28)20-4-7-24(21(16-20)17-33)42-23-8-10-40(11-9-23)30(41)27(31)32/h2-7,16,18,23,27H,8-15H2,1H3,(H,34,35,36,37)
InChIKeyWJAQTTIMBYEQHZ-UHFFFAOYSA-N
MW572.62 g/mol
LogP3.95
Rot. Bonds6

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

2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]benzonitrile (PubChem CID 118537399) has the molecular formula C30H30F2N8O2 and a molecular weight of 572.62 g/mol. Its IUPAC name is 2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]benzonitrile
PubChem CID118537399
Molecular FormulaC30H30F2N8O2
Molecular Weight572.62 g/mol
Exact Mass572.25
IUPAC Name2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]benzonitrile
SMILESCN1CCN(c2ccc(-c3nc4ncnc(-c5ccc(OC6CCN(C(=O)C(F)F)CC6)c(C#N)c5)c4[nH]3)cc2)CC1
InChIInChI=1S/C30H30F2N8O2/c1-38-12-14-39(15-13-38)22-5-2-19(3-6-22)28-36-26-25(34-18-35-29(26)37-28)20-4-7-24(21(16-20)17-33)42-23-8-10-40(11-9-23)30(41)27(31)32/h2-7,16,18,23,27H,8-15H2,1H3,(H,34,35,36,37)
InChIKeyWJAQTTIMBYEQHZ-UHFFFAOYSA-N
XLogP3.95
TPSA114.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.62
LogP ≤ 53.95
H-Bond Donors ≤ 51
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 2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]benzonitrile?
The IUPAC name of 2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]benzonitrile (CID 118537399) is 2-[1-(2,2-difluoroacetyl)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-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]benzonitrile?
The canonical SMILES for 2-[1-(2,2-difluoroacetyl)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)C(F)F)CC6)c(C#N)c5)c4[nH]3)cc2)CC1.
What is the InChIKey of 2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]benzonitrile?
The InChIKey is WJAQTTIMBYEQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N8O2/c1-38-12-14-39(15-13-38)22-5-2-19(3-6-22)28-36-26-25(34-18-35-29(26)37-28)20-4-7-24(21(16-20)17-33)42-23-8-10-40(11-9-23)30(41)27(31)32/h2-7,16,18,23,27H,8-15H2,1H3,(H,34,35,36,37).
What are the key properties of 2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]benzonitrile?
2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]benzonitrile has a molecular weight of 572.62 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxy-5-[8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purin-6-yl]benzonitrile is sourced from PubChem (CID 118537399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).