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

C26H23F2N7O2 — CID 59727035

IUPAC2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(pyrrolidin-2-ylmethyl)purin-8-one
SMILESO=c1n(CC2CCCN2)c2cnc(-n3cnc4ccc(F)cc43)nc2n1[C@@H]1CCOc2ccc(F)cc21
InChIInChI=1S/C26H23F2N7O2/c27-15-4-6-23-18(10-15)20(7-9-37-23)35-24-22(33(26(35)36)13-17-2-1-8-29-17)12-30-25(32-24)34-14-31-19-5-3-16(28)11-21(19)34/h3-6,10-12,14,17,20,29H,1-2,7-9,13H2/t17?,20-/m1/s1
InChIKeyFGMYKBRPFGXRNE-UUSAFJCLSA-N
MW503.51 g/mol
LogP3.33
Rot. Bonds4

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

2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(pyrrolidin-2-ylmethyl)purin-8-one (PubChem CID 59727035) has the molecular formula C26H23F2N7O2 and a molecular weight of 503.51 g/mol. Its IUPAC name is 2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(pyrrolidin-2-ylmethyl)purin-8-one.

Molecular Properties

Compound Name2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(pyrrolidin-2-ylmethyl)purin-8-one
PubChem CID59727035
Molecular FormulaC26H23F2N7O2
Molecular Weight503.51 g/mol
Exact Mass503.19
IUPAC Name2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(pyrrolidin-2-ylmethyl)purin-8-one
SMILESO=c1n(CC2CCCN2)c2cnc(-n3cnc4ccc(F)cc43)nc2n1[C@@H]1CCOc2ccc(F)cc21
InChIInChI=1S/C26H23F2N7O2/c27-15-4-6-23-18(10-15)20(7-9-37-23)35-24-22(33(26(35)36)13-17-2-1-8-29-17)12-30-25(32-24)34-14-31-19-5-3-16(28)11-21(19)34/h3-6,10-12,14,17,20,29H,1-2,7-9,13H2/t17?,20-/m1/s1
InChIKeyFGMYKBRPFGXRNE-UUSAFJCLSA-N
XLogP3.33
TPSA91.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(pyrrolidin-2-ylmethyl)purin-8-one?
The IUPAC name of 2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(pyrrolidin-2-ylmethyl)purin-8-one (CID 59727035) is 2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(pyrrolidin-2-ylmethyl)purin-8-one.
What is the SMILES notation for 2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(pyrrolidin-2-ylmethyl)purin-8-one?
The canonical SMILES for 2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(pyrrolidin-2-ylmethyl)purin-8-one is O=c1n(CC2CCCN2)c2cnc(-n3cnc4ccc(F)cc43)nc2n1[C@@H]1CCOc2ccc(F)cc21.
What is the InChIKey of 2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(pyrrolidin-2-ylmethyl)purin-8-one?
The InChIKey is FGMYKBRPFGXRNE-UUSAFJCLSA-N. The full InChI is InChI=1S/C26H23F2N7O2/c27-15-4-6-23-18(10-15)20(7-9-37-23)35-24-22(33(26(35)36)13-17-2-1-8-29-17)12-30-25(32-24)34-14-31-19-5-3-16(28)11-21(19)34/h3-6,10-12,14,17,20,29H,1-2,7-9,13H2/t17?,20-/m1/s1.
What are the key properties of 2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(pyrrolidin-2-ylmethyl)purin-8-one?
2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(pyrrolidin-2-ylmethyl)purin-8-one has a molecular weight of 503.51 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(pyrrolidin-2-ylmethyl)purin-8-one is sourced from PubChem (CID 59727035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).