3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile

C28H18F2N8O2 — CID 59726920

IUPAC3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2ncn(-c3ncc4c(n3)n([C@@H]3CCOc5c(F)ccc(F)c53)c(=O)n4Cc3ccncc3)c2c1
InChIInChI=1S/C28H18F2N8O2/c29-18-2-3-19(30)25-24(18)21(7-10-40-25)38-26-23(36(28(38)39)14-16-5-8-32-9-6-16)13-33-27(35-26)37-15-34-20-4-1-17(12-31)11-22(20)37/h1-6,8-9,11,13,15,21H,7,10,14H2/t21-/m1/s1
InChIKeyXQYGUSLEQFDAPS-OAQYLSRUSA-N
MW536.50 g/mol
LogP3.90
Rot. Bonds4

About 3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile

3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile (PubChem CID 59726920) has the molecular formula C28H18F2N8O2 and a molecular weight of 536.50 g/mol. Its IUPAC name is 3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile
PubChem CID59726920
Molecular FormulaC28H18F2N8O2
Molecular Weight536.50 g/mol
Exact Mass536.15
IUPAC Name3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2ncn(-c3ncc4c(n3)n([C@@H]3CCOc5c(F)ccc(F)c53)c(=O)n4Cc3ccncc3)c2c1
InChIInChI=1S/C28H18F2N8O2/c29-18-2-3-19(30)25-24(18)21(7-10-40-25)38-26-23(36(28(38)39)14-16-5-8-32-9-6-16)13-33-27(35-26)37-15-34-20-4-1-17(12-31)11-22(20)37/h1-6,8-9,11,13,15,21H,7,10,14H2/t21-/m1/s1
InChIKeyXQYGUSLEQFDAPS-OAQYLSRUSA-N
XLogP3.90
TPSA116.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.50
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile (CID 59726920) is 3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile is N#Cc1ccc2ncn(-c3ncc4c(n3)n([C@@H]3CCOc5c(F)ccc(F)c53)c(=O)n4Cc3ccncc3)c2c1.
What is the InChIKey of 3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile?
The InChIKey is XQYGUSLEQFDAPS-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H18F2N8O2/c29-18-2-3-19(30)25-24(18)21(7-10-40-25)38-26-23(36(28(38)39)14-16-5-8-32-9-6-16)13-33-27(35-26)37-15-34-20-4-1-17(12-31)11-22(20)37/h1-6,8-9,11,13,15,21H,7,10,14H2/t21-/m1/s1.
What are the key properties of 3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile?
3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile has a molecular weight of 536.50 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 59726920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).