3-[7-(2-aminoethyl)-9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile

C24H18F2N8O2 — CID 59726907

IUPAC3-[7-(2-aminoethyl)-9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2ncn(-c3ncc4c(n3)n([C@@H]3CCOc5c(F)ccc(F)c53)c(=O)n4CCN)c2c1
InChIInChI=1S/C24H18F2N8O2/c25-14-2-3-15(26)21-20(14)17(5-8-36-21)34-22-19(32(7-6-27)24(34)35)11-29-23(31-22)33-12-30-16-4-1-13(10-28)9-18(16)33/h1-4,9,11-12,17H,5-8,27H2/t17-/m1/s1
InChIKeyHZXGMZSVKOHKAK-QGZVFWFLSA-N
MW488.46 g/mol
LogP2.41
Rot. Bonds4

About 3-[7-(2-aminoethyl)-9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile

3-[7-(2-aminoethyl)-9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile (PubChem CID 59726907) has the molecular formula C24H18F2N8O2 and a molecular weight of 488.46 g/mol. Its IUPAC name is 3-[7-(2-aminoethyl)-9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[7-(2-aminoethyl)-9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
PubChem CID59726907
Molecular FormulaC24H18F2N8O2
Molecular Weight488.46 g/mol
Exact Mass488.15
IUPAC Name3-[7-(2-aminoethyl)-9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2ncn(-c3ncc4c(n3)n([C@@H]3CCOc5c(F)ccc(F)c53)c(=O)n4CCN)c2c1
InChIInChI=1S/C24H18F2N8O2/c25-14-2-3-15(26)21-20(14)17(5-8-36-21)34-22-19(32(7-6-27)24(34)35)11-29-23(31-22)33-12-30-16-4-1-13(10-28)9-18(16)33/h1-4,9,11-12,17H,5-8,27H2/t17-/m1/s1
InChIKeyHZXGMZSVKOHKAK-QGZVFWFLSA-N
XLogP2.41
TPSA129.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(2-aminoethyl)-9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[7-(2-aminoethyl)-9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile (CID 59726907) is 3-[7-(2-aminoethyl)-9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[7-(2-aminoethyl)-9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[7-(2-aminoethyl)-9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile is N#Cc1ccc2ncn(-c3ncc4c(n3)n([C@@H]3CCOc5c(F)ccc(F)c53)c(=O)n4CCN)c2c1.
What is the InChIKey of 3-[7-(2-aminoethyl)-9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile?
The InChIKey is HZXGMZSVKOHKAK-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H18F2N8O2/c25-14-2-3-15(26)21-20(14)17(5-8-36-21)34-22-19(32(7-6-27)24(34)35)11-29-23(31-22)33-12-30-16-4-1-13(10-28)9-18(16)33/h1-4,9,11-12,17H,5-8,27H2/t17-/m1/s1.
What are the key properties of 3-[7-(2-aminoethyl)-9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile?
3-[7-(2-aminoethyl)-9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile has a molecular weight of 488.46 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(2-aminoethyl)-9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 59726907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).