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

C24H27F3N8O2 — CID 66800262

IUPACN-(2-methylpropyl)-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-9-(2,2,2-trifluoroethyl)purine-8-carboxamide
SMILESCC(C)CNC(=O)c1nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc2n1CC(F)(F)F
InChIInChI=1S/C24H27F3N8O2/c1-14(2)11-28-22(36)21-32-18-19(29-13-30-20(18)34(21)12-24(25,26)27)33-9-7-15(8-10-33)35-17-6-4-3-5-16(17)31-23(35)37/h3-6,13-15H,7-12H2,1-2H3,(H,28,36)(H,31,37)
InChIKeyGDYDZVAXYGLPIA-UHFFFAOYSA-N
MW516.53 g/mol
LogP3.26
Rot. Bonds6

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

N-(2-methylpropyl)-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-9-(2,2,2-trifluoroethyl)purine-8-carboxamide (PubChem CID 66800262) has the molecular formula C24H27F3N8O2 and a molecular weight of 516.53 g/mol. Its IUPAC name is N-(2-methylpropyl)-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-9-(2,2,2-trifluoroethyl)purine-8-carboxamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-9-(2,2,2-trifluoroethyl)purine-8-carboxamide
PubChem CID66800262
Molecular FormulaC24H27F3N8O2
Molecular Weight516.53 g/mol
Exact Mass516.22
IUPAC NameN-(2-methylpropyl)-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-9-(2,2,2-trifluoroethyl)purine-8-carboxamide
SMILESCC(C)CNC(=O)c1nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc2n1CC(F)(F)F
InChIInChI=1S/C24H27F3N8O2/c1-14(2)11-28-22(36)21-32-18-19(29-13-30-20(18)34(21)12-24(25,26)27)33-9-7-15(8-10-33)35-17-6-4-3-5-16(17)31-23(35)37/h3-6,13-15H,7-12H2,1-2H3,(H,28,36)(H,31,37)
InChIKeyGDYDZVAXYGLPIA-UHFFFAOYSA-N
XLogP3.26
TPSA113.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.53
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-9-(2,2,2-trifluoroethyl)purine-8-carboxamide?
The IUPAC name of N-(2-methylpropyl)-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-9-(2,2,2-trifluoroethyl)purine-8-carboxamide (CID 66800262) is N-(2-methylpropyl)-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-9-(2,2,2-trifluoroethyl)purine-8-carboxamide.
What is the SMILES notation for N-(2-methylpropyl)-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-9-(2,2,2-trifluoroethyl)purine-8-carboxamide?
The canonical SMILES for N-(2-methylpropyl)-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-9-(2,2,2-trifluoroethyl)purine-8-carboxamide is CC(C)CNC(=O)c1nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc2n1CC(F)(F)F.
What is the InChIKey of N-(2-methylpropyl)-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-9-(2,2,2-trifluoroethyl)purine-8-carboxamide?
The InChIKey is GDYDZVAXYGLPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N8O2/c1-14(2)11-28-22(36)21-32-18-19(29-13-30-20(18)34(21)12-24(25,26)27)33-9-7-15(8-10-33)35-17-6-4-3-5-16(17)31-23(35)37/h3-6,13-15H,7-12H2,1-2H3,(H,28,36)(H,31,37).
What are the key properties of N-(2-methylpropyl)-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-9-(2,2,2-trifluoroethyl)purine-8-carboxamide?
N-(2-methylpropyl)-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-9-(2,2,2-trifluoroethyl)purine-8-carboxamide has a molecular weight of 516.53 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-9-(2,2,2-trifluoroethyl)purine-8-carboxamide is sourced from PubChem (CID 66800262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).