3-[8-oxo-9-[(5R)-5,6,7,8-tetrahydroquinoxalin-5-yl]-7H-purin-2-yl]benzimidazole-5-carbonitrile

C21H15N9O — CID 66970507

IUPAC3-[8-oxo-9-[(5R)-5,6,7,8-tetrahydroquinoxalin-5-yl]-7H-purin-2-yl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n([C@@H]5CCCc6nccnc65)c4n3)c2c1
InChIInChI=1S/C21H15N9O/c22-9-12-4-5-13-17(8-12)29(11-26-13)20-25-10-15-19(28-20)30(21(31)27-15)16-3-1-2-14-18(16)24-7-6-23-14/h4-8,10-11,16H,1-3H2,(H,27,31)/t16-/m1/s1
InChIKeyPSBLDNFCLDYNJE-MRXNPFEDSA-N
MW409.41 g/mol
LogP2.05
Rot. Bonds2

About 3-[8-oxo-9-[(5R)-5,6,7,8-tetrahydroquinoxalin-5-yl]-7H-purin-2-yl]benzimidazole-5-carbonitrile

3-[8-oxo-9-[(5R)-5,6,7,8-tetrahydroquinoxalin-5-yl]-7H-purin-2-yl]benzimidazole-5-carbonitrile (PubChem CID 66970507) has the molecular formula C21H15N9O and a molecular weight of 409.41 g/mol. Its IUPAC name is 3-[8-oxo-9-[(5R)-5,6,7,8-tetrahydroquinoxalin-5-yl]-7H-purin-2-yl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[8-oxo-9-[(5R)-5,6,7,8-tetrahydroquinoxalin-5-yl]-7H-purin-2-yl]benzimidazole-5-carbonitrile
PubChem CID66970507
Molecular FormulaC21H15N9O
Molecular Weight409.41 g/mol
Exact Mass409.14
IUPAC Name3-[8-oxo-9-[(5R)-5,6,7,8-tetrahydroquinoxalin-5-yl]-7H-purin-2-yl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n([C@@H]5CCCc6nccnc65)c4n3)c2c1
InChIInChI=1S/C21H15N9O/c22-9-12-4-5-13-17(8-12)29(11-26-13)20-25-10-15-19(28-20)30(21(31)27-15)16-3-1-2-14-18(16)24-7-6-23-14/h4-8,10-11,16H,1-3H2,(H,27,31)/t16-/m1/s1
InChIKeyPSBLDNFCLDYNJE-MRXNPFEDSA-N
XLogP2.05
TPSA130.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[8-oxo-9-[(5R)-5,6,7,8-tetrahydroquinoxalin-5-yl]-7H-purin-2-yl]benzimidazole-5-carbonitrile with MolForge

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Related Compounds

3-[9-[(4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 70798193
3-[9-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 66970460
3-[9-(oxepan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 59846346
2-(benzimidazol-1-yl)-9-(1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-8-one
CID 141158633
3-[9-[(2-chlorophenyl)methyl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 70798208
2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
CID 46880122
2-(6-fluorobenzimidazol-1-yl)-9-(8-oxabicyclo[3.2.1]octan-3-yl)-7H-purin-8-one
CID 59846584
2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-7-fluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one
CID 59846467
2-(benzimidazol-1-yl)-9-[(4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one
CID 59846304
2-(benzimidazol-1-yl)-9-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one
CID 71218910
3-[6-[(1-iodopiperidin-4-yl)amino]-9-(oxan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 143947828
9-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-imidazo[4,5-c]pyridin-1-yl-7H-purin-8-one
CID 59846357

Frequently Asked Questions

What is the IUPAC name of 3-[8-oxo-9-[(5R)-5,6,7,8-tetrahydroquinoxalin-5-yl]-7H-purin-2-yl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[8-oxo-9-[(5R)-5,6,7,8-tetrahydroquinoxalin-5-yl]-7H-purin-2-yl]benzimidazole-5-carbonitrile (CID 66970507) is 3-[8-oxo-9-[(5R)-5,6,7,8-tetrahydroquinoxalin-5-yl]-7H-purin-2-yl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[8-oxo-9-[(5R)-5,6,7,8-tetrahydroquinoxalin-5-yl]-7H-purin-2-yl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[8-oxo-9-[(5R)-5,6,7,8-tetrahydroquinoxalin-5-yl]-7H-purin-2-yl]benzimidazole-5-carbonitrile is N#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n([C@@H]5CCCc6nccnc65)c4n3)c2c1.
What is the InChIKey of 3-[8-oxo-9-[(5R)-5,6,7,8-tetrahydroquinoxalin-5-yl]-7H-purin-2-yl]benzimidazole-5-carbonitrile?
The InChIKey is PSBLDNFCLDYNJE-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H15N9O/c22-9-12-4-5-13-17(8-12)29(11-26-13)20-25-10-15-19(28-20)30(21(31)27-15)16-3-1-2-14-18(16)24-7-6-23-14/h4-8,10-11,16H,1-3H2,(H,27,31)/t16-/m1/s1.
What are the key properties of 3-[8-oxo-9-[(5R)-5,6,7,8-tetrahydroquinoxalin-5-yl]-7H-purin-2-yl]benzimidazole-5-carbonitrile?
3-[8-oxo-9-[(5R)-5,6,7,8-tetrahydroquinoxalin-5-yl]-7H-purin-2-yl]benzimidazole-5-carbonitrile has a molecular weight of 409.41 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-oxo-9-[(5R)-5,6,7,8-tetrahydroquinoxalin-5-yl]-7H-purin-2-yl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 66970507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).