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

C25H20F2N8O2 — CID 59726891

IUPAC3-[7-(3-aminopropyl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2ncn(-c3ncc4c(n3)n(C3CCOc5c(F)ccc(F)c53)c(=O)n4CCCN)c2c1
InChIInChI=1S/C25H20F2N8O2/c26-15-3-4-16(27)22-21(15)18(6-9-37-22)35-23-20(33(25(35)36)8-1-7-28)12-30-24(32-23)34-13-31-17-5-2-14(11-29)10-19(17)34/h2-5,10,12-13,18H,1,6-9,28H2
InChIKeyQKEHKQPEBTYSKH-UHFFFAOYSA-N
MW502.49 g/mol
LogP2.80
Rot. Bonds5

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

3-[7-(3-aminopropyl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile (PubChem CID 59726891) has the molecular formula C25H20F2N8O2 and a molecular weight of 502.49 g/mol. Its IUPAC name is 3-[7-(3-aminopropyl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[7-(3-aminopropyl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
PubChem CID59726891
Molecular FormulaC25H20F2N8O2
Molecular Weight502.49 g/mol
Exact Mass502.17
IUPAC Name3-[7-(3-aminopropyl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2ncn(-c3ncc4c(n3)n(C3CCOc5c(F)ccc(F)c53)c(=O)n4CCCN)c2c1
InChIInChI=1S/C25H20F2N8O2/c26-15-3-4-16(27)22-21(15)18(6-9-37-22)35-23-20(33(25(35)36)8-1-7-28)12-30-24(32-23)34-13-31-17-5-2-14(11-29)10-19(17)34/h2-5,10,12-13,18H,1,6-9,28H2
InChIKeyQKEHKQPEBTYSKH-UHFFFAOYSA-N
XLogP2.80
TPSA129.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(3-aminopropyl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[7-(3-aminopropyl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile (CID 59726891) is 3-[7-(3-aminopropyl)-9-(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-(3-aminopropyl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[7-(3-aminopropyl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile is N#Cc1ccc2ncn(-c3ncc4c(n3)n(C3CCOc5c(F)ccc(F)c53)c(=O)n4CCCN)c2c1.
What is the InChIKey of 3-[7-(3-aminopropyl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile?
The InChIKey is QKEHKQPEBTYSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N8O2/c26-15-3-4-16(27)22-21(15)18(6-9-37-22)35-23-20(33(25(35)36)8-1-7-28)12-30-24(32-23)34-13-31-17-5-2-14(11-29)10-19(17)34/h2-5,10,12-13,18H,1,6-9,28H2.
What are the key properties of 3-[7-(3-aminopropyl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile?
3-[7-(3-aminopropyl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile has a molecular weight of 502.49 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(3-aminopropyl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 59726891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).