9-ethyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide

C22H23F3N8O2 — CID 66799756

IUPAC9-ethyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide
SMILESCCn1c(C(=O)NCC(F)(F)F)nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc21
InChIInChI=1S/C22H23F3N8O2/c1-2-32-18-16(30-19(32)20(34)26-11-22(23,24)25)17(27-12-28-18)31-9-7-13(8-10-31)33-15-6-4-3-5-14(15)29-21(33)35/h3-6,12-13H,2,7-11H2,1H3,(H,26,34)(H,29,35)
InChIKeyRXPBBGJUOLDLHB-UHFFFAOYSA-N
MW488.47 g/mol
LogP2.62
Rot. Bonds5

About 9-ethyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide

9-ethyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide (PubChem CID 66799756) has the molecular formula C22H23F3N8O2 and a molecular weight of 488.47 g/mol. Its IUPAC name is 9-ethyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide.

Molecular Properties

Compound Name9-ethyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide
PubChem CID66799756
Molecular FormulaC22H23F3N8O2
Molecular Weight488.47 g/mol
Exact Mass488.19
IUPAC Name9-ethyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide
SMILESCCn1c(C(=O)NCC(F)(F)F)nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc21
InChIInChI=1S/C22H23F3N8O2/c1-2-32-18-16(30-19(32)20(34)26-11-22(23,24)25)17(27-12-28-18)31-9-7-13(8-10-31)33-15-6-4-3-5-14(15)29-21(33)35/h3-6,12-13H,2,7-11H2,1H3,(H,26,34)(H,29,35)
InChIKeyRXPBBGJUOLDLHB-UHFFFAOYSA-N
XLogP2.62
TPSA113.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 9-ethyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide?
The IUPAC name of 9-ethyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide (CID 66799756) is 9-ethyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide.
What is the SMILES notation for 9-ethyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide?
The canonical SMILES for 9-ethyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide is CCn1c(C(=O)NCC(F)(F)F)nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc21.
What is the InChIKey of 9-ethyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide?
The InChIKey is RXPBBGJUOLDLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N8O2/c1-2-32-18-16(30-19(32)20(34)26-11-22(23,24)25)17(27-12-28-18)31-9-7-13(8-10-31)33-15-6-4-3-5-14(15)29-21(33)35/h3-6,12-13H,2,7-11H2,1H3,(H,26,34)(H,29,35).
What are the key properties of 9-ethyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide?
9-ethyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide has a molecular weight of 488.47 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide is sourced from PubChem (CID 66799756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).