3-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]-1H-benzimidazol-2-one

C26H27FN8O — CID 67878780

IUPAC3-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCN1CCC(Nc2nc3cncnc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H27FN8O/c27-19-7-5-18(6-8-19)16-35-24-22(15-28-17-29-24)31-25(35)30-20-9-11-33(12-10-20)13-14-34-23-4-2-1-3-21(23)32-26(34)36/h1-8,15,17,20H,9-14,16H2,(H,30,31)(H,32,36)
InChIKeyPPKBFMKYSGSASI-UHFFFAOYSA-N
MW486.56 g/mol
LogP3.23
Rot. Bonds7

About 3-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]-1H-benzimidazol-2-one

3-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]-1H-benzimidazol-2-one (PubChem CID 67878780) has the molecular formula C26H27FN8O and a molecular weight of 486.56 g/mol. Its IUPAC name is 3-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]-1H-benzimidazol-2-one
PubChem CID67878780
Molecular FormulaC26H27FN8O
Molecular Weight486.56 g/mol
Exact Mass486.23
IUPAC Name3-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCN1CCC(Nc2nc3cncnc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H27FN8O/c27-19-7-5-18(6-8-19)16-35-24-22(15-28-17-29-24)31-25(35)30-20-9-11-33(12-10-20)13-14-34-23-4-2-1-3-21(23)32-26(34)36/h1-8,15,17,20H,9-14,16H2,(H,30,31)(H,32,36)
InChIKeyPPKBFMKYSGSASI-UHFFFAOYSA-N
XLogP3.23
TPSA96.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]-1H-benzimidazol-2-one (CID 67878780) is 3-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1CCN1CCC(Nc2nc3cncnc3n2Cc2ccc(F)cc2)CC1.
What is the InChIKey of 3-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]-1H-benzimidazol-2-one?
The InChIKey is PPKBFMKYSGSASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN8O/c27-19-7-5-18(6-8-19)16-35-24-22(15-28-17-29-24)31-25(35)30-20-9-11-33(12-10-20)13-14-34-23-4-2-1-3-21(23)32-26(34)36/h1-8,15,17,20H,9-14,16H2,(H,30,31)(H,32,36).
What are the key properties of 3-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]-1H-benzimidazol-2-one?
3-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]-1H-benzimidazol-2-one has a molecular weight of 486.56 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 67878780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).