9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluorobenzimidazol-1-yl)-7-(piperidin-4-ylmethyl)purin-8-one

C27H26FN7O2 — CID 59726952

IUPAC9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluorobenzimidazol-1-yl)-7-(piperidin-4-ylmethyl)purin-8-one
SMILESO=c1n(CC2CCNCC2)c2cnc(-n3cnc4ccc(F)cc43)nc2n1[C@@H]1CCOc2ccccc21
InChIInChI=1S/C27H26FN7O2/c28-18-5-6-20-22(13-18)34(16-31-20)26-30-14-23-25(32-26)35(21-9-12-37-24-4-2-1-3-19(21)24)27(36)33(23)15-17-7-10-29-11-8-17/h1-6,13-14,16-17,21,29H,7-12,15H2/t21-/m1/s1
InChIKeyXOYXHLPRFSMCPT-OAQYLSRUSA-N
MW499.55 g/mol
LogP3.44
Rot. Bonds4

About 9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluorobenzimidazol-1-yl)-7-(piperidin-4-ylmethyl)purin-8-one

9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluorobenzimidazol-1-yl)-7-(piperidin-4-ylmethyl)purin-8-one (PubChem CID 59726952) has the molecular formula C27H26FN7O2 and a molecular weight of 499.55 g/mol. Its IUPAC name is 9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluorobenzimidazol-1-yl)-7-(piperidin-4-ylmethyl)purin-8-one.

Molecular Properties

Compound Name9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluorobenzimidazol-1-yl)-7-(piperidin-4-ylmethyl)purin-8-one
PubChem CID59726952
Molecular FormulaC27H26FN7O2
Molecular Weight499.55 g/mol
Exact Mass499.21
IUPAC Name9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluorobenzimidazol-1-yl)-7-(piperidin-4-ylmethyl)purin-8-one
SMILESO=c1n(CC2CCNCC2)c2cnc(-n3cnc4ccc(F)cc43)nc2n1[C@@H]1CCOc2ccccc21
InChIInChI=1S/C27H26FN7O2/c28-18-5-6-20-22(13-18)34(16-31-20)26-30-14-23-25(32-26)35(21-9-12-37-24-4-2-1-3-19(21)24)27(36)33(23)15-17-7-10-29-11-8-17/h1-6,13-14,16-17,21,29H,7-12,15H2/t21-/m1/s1
InChIKeyXOYXHLPRFSMCPT-OAQYLSRUSA-N
XLogP3.44
TPSA91.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluorobenzimidazol-1-yl)-7-(piperidin-4-ylmethyl)purin-8-one?
The IUPAC name of 9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluorobenzimidazol-1-yl)-7-(piperidin-4-ylmethyl)purin-8-one (CID 59726952) is 9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluorobenzimidazol-1-yl)-7-(piperidin-4-ylmethyl)purin-8-one.
What is the SMILES notation for 9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluorobenzimidazol-1-yl)-7-(piperidin-4-ylmethyl)purin-8-one?
The canonical SMILES for 9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluorobenzimidazol-1-yl)-7-(piperidin-4-ylmethyl)purin-8-one is O=c1n(CC2CCNCC2)c2cnc(-n3cnc4ccc(F)cc43)nc2n1[C@@H]1CCOc2ccccc21.
What is the InChIKey of 9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluorobenzimidazol-1-yl)-7-(piperidin-4-ylmethyl)purin-8-one?
The InChIKey is XOYXHLPRFSMCPT-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H26FN7O2/c28-18-5-6-20-22(13-18)34(16-31-20)26-30-14-23-25(32-26)35(21-9-12-37-24-4-2-1-3-19(21)24)27(36)33(23)15-17-7-10-29-11-8-17/h1-6,13-14,16-17,21,29H,7-12,15H2/t21-/m1/s1.
What are the key properties of 9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluorobenzimidazol-1-yl)-7-(piperidin-4-ylmethyl)purin-8-one?
9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluorobenzimidazol-1-yl)-7-(piperidin-4-ylmethyl)purin-8-one has a molecular weight of 499.55 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluorobenzimidazol-1-yl)-7-(piperidin-4-ylmethyl)purin-8-one is sourced from PubChem (CID 59726952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).