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

C23H26F2N8O2 — CID 66806510

IUPACN-(2,2-difluoropropyl)-9-ethyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide
SMILESCCn1c(C(=O)NCC(C)(F)F)nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc21
InChIInChI=1S/C23H26F2N8O2/c1-3-32-19-17(30-20(32)21(34)26-12-23(2,24)25)18(27-13-28-19)31-10-8-14(9-11-31)33-16-7-5-4-6-15(16)29-22(33)35/h4-7,13-14H,3,8-12H2,1-2H3,(H,26,34)(H,29,35)
InChIKeyIVSJPQXHKQOYSW-UHFFFAOYSA-N
MW484.51 g/mol
LogP2.72
Rot. Bonds6

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

N-(2,2-difluoropropyl)-9-ethyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide (PubChem CID 66806510) has the molecular formula C23H26F2N8O2 and a molecular weight of 484.51 g/mol. Its IUPAC name is N-(2,2-difluoropropyl)-9-ethyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoropropyl)-9-ethyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide
PubChem CID66806510
Molecular FormulaC23H26F2N8O2
Molecular Weight484.51 g/mol
Exact Mass484.21
IUPAC NameN-(2,2-difluoropropyl)-9-ethyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide
SMILESCCn1c(C(=O)NCC(C)(F)F)nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc21
InChIInChI=1S/C23H26F2N8O2/c1-3-32-19-17(30-20(32)21(34)26-12-23(2,24)25)18(27-13-28-19)31-10-8-14(9-11-31)33-16-7-5-4-6-15(16)29-22(33)35/h4-7,13-14H,3,8-12H2,1-2H3,(H,26,34)(H,29,35)
InChIKeyIVSJPQXHKQOYSW-UHFFFAOYSA-N
XLogP2.72
TPSA113.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoropropyl)-9-ethyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide?
The IUPAC name of N-(2,2-difluoropropyl)-9-ethyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide (CID 66806510) is N-(2,2-difluoropropyl)-9-ethyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide.
What is the SMILES notation for N-(2,2-difluoropropyl)-9-ethyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide?
The canonical SMILES for N-(2,2-difluoropropyl)-9-ethyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide is CCn1c(C(=O)NCC(C)(F)F)nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc21.
What is the InChIKey of N-(2,2-difluoropropyl)-9-ethyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide?
The InChIKey is IVSJPQXHKQOYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N8O2/c1-3-32-19-17(30-20(32)21(34)26-12-23(2,24)25)18(27-13-28-19)31-10-8-14(9-11-31)33-16-7-5-4-6-15(16)29-22(33)35/h4-7,13-14H,3,8-12H2,1-2H3,(H,26,34)(H,29,35).
What are the key properties of N-(2,2-difluoropropyl)-9-ethyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide?
N-(2,2-difluoropropyl)-9-ethyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide has a molecular weight of 484.51 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoropropyl)-9-ethyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide is sourced from PubChem (CID 66806510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).