5-[8-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile

C31H32F2N8O3 — CID 118553660

IUPAC5-[8-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile
SMILESN#Cc1cc(-c2ncnc3nc(-c4ccc(N5CCN(CC(F)F)CC5)cc4)[nH]c23)ccc1OC1CCN(C(=O)CO)CC1
InChIInChI=1S/C31H32F2N8O3/c32-26(33)17-39-11-13-40(14-12-39)23-4-1-20(2-5-23)30-37-29-28(35-19-36-31(29)38-30)21-3-6-25(22(15-21)16-34)44-24-7-9-41(10-8-24)27(43)18-42/h1-6,15,19,24,26,42H,7-14,17-18H2,(H,35,36,37,38)
InChIKeyNJHKIODSBLMIFA-UHFFFAOYSA-N
MW602.65 g/mol
LogP3.31
Rot. Bonds8

About 5-[8-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile

5-[8-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile (PubChem CID 118553660) has the molecular formula C31H32F2N8O3 and a molecular weight of 602.65 g/mol. Its IUPAC name is 5-[8-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-[8-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile
PubChem CID118553660
Molecular FormulaC31H32F2N8O3
Molecular Weight602.65 g/mol
Exact Mass602.26
IUPAC Name5-[8-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile
SMILESN#Cc1cc(-c2ncnc3nc(-c4ccc(N5CCN(CC(F)F)CC5)cc4)[nH]c23)ccc1OC1CCN(C(=O)CO)CC1
InChIInChI=1S/C31H32F2N8O3/c32-26(33)17-39-11-13-40(14-12-39)23-4-1-20(2-5-23)30-37-29-28(35-19-36-31(29)38-30)21-3-6-25(22(15-21)16-34)44-24-7-9-41(10-8-24)27(43)18-42/h1-6,15,19,24,26,42H,7-14,17-18H2,(H,35,36,37,38)
InChIKeyNJHKIODSBLMIFA-UHFFFAOYSA-N
XLogP3.31
TPSA134.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.65
LogP ≤ 53.31
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 5-[8-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 5-[8-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile (CID 118553660) is 5-[8-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 5-[8-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 5-[8-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile is N#Cc1cc(-c2ncnc3nc(-c4ccc(N5CCN(CC(F)F)CC5)cc4)[nH]c23)ccc1OC1CCN(C(=O)CO)CC1.
What is the InChIKey of 5-[8-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
The InChIKey is NJHKIODSBLMIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N8O3/c32-26(33)17-39-11-13-40(14-12-39)23-4-1-20(2-5-23)30-37-29-28(35-19-36-31(29)38-30)21-3-6-25(22(15-21)16-34)44-24-7-9-41(10-8-24)27(43)18-42/h1-6,15,19,24,26,42H,7-14,17-18H2,(H,35,36,37,38).
What are the key properties of 5-[8-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
5-[8-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile has a molecular weight of 602.65 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 118553660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).