8-(1H-benzimidazol-2-yl)-3-[(3,5-dichloro-4-pyridinyl)methyl]-7H-purin-6-imine

C18H12Cl2N8 — CID 155461590

IUPAC8-(1H-benzimidazol-2-yl)-3-[(3,5-dichloro-4-pyridinyl)methyl]-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(Cl)cncc2Cl)c2nc(-c3nc4ccccc4[nH]3)[nH]c12
InChIInChI=1S/C18H12Cl2N8/c19-10-5-22-6-11(20)9(10)7-28-8-23-15(21)14-18(28)27-17(26-14)16-24-12-3-1-2-4-13(12)25-16/h1-6,8,21H,7H2,(H,24,25)(H,26,27)/b21-15-
InChIKeyURZWTBBSGLBIDB-QNGOZBTKSA-N
MW411.26 g/mol
LogP3.53
Rot. Bonds3

About 8-(1H-benzimidazol-2-yl)-3-[(3,5-dichloro-4-pyridinyl)methyl]-7H-purin-6-imine

8-(1H-benzimidazol-2-yl)-3-[(3,5-dichloro-4-pyridinyl)methyl]-7H-purin-6-imine (PubChem CID 155461590) has the molecular formula C18H12Cl2N8 and a molecular weight of 411.26 g/mol. Its IUPAC name is 8-(1H-benzimidazol-2-yl)-3-[(3,5-dichloro-4-pyridinyl)methyl]-7H-purin-6-imine.

Molecular Properties

Compound Name8-(1H-benzimidazol-2-yl)-3-[(3,5-dichloro-4-pyridinyl)methyl]-7H-purin-6-imine
PubChem CID155461590
Molecular FormulaC18H12Cl2N8
Molecular Weight411.26 g/mol
Exact Mass410.06
IUPAC Name8-(1H-benzimidazol-2-yl)-3-[(3,5-dichloro-4-pyridinyl)methyl]-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(Cl)cncc2Cl)c2nc(-c3nc4ccccc4[nH]3)[nH]c12
InChIInChI=1S/C18H12Cl2N8/c19-10-5-22-6-11(20)9(10)7-28-8-23-15(21)14-18(28)27-17(26-14)16-24-12-3-1-2-4-13(12)25-16/h1-6,8,21H,7H2,(H,24,25)(H,26,27)/b21-15-
InChIKeyURZWTBBSGLBIDB-QNGOZBTKSA-N
XLogP3.53
TPSA111.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.26
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 8-(1H-benzimidazol-2-yl)-3-[(3,5-dichloro-4-pyridinyl)methyl]-7H-purin-6-imine with MolForge

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Related Compounds

3-[(2,6-dichlorophenyl)methyl]-8-(6-methoxy-3-pyridinyl)-7H-purin-6-imine
CID 155229618
3-[(4-bromo-2-chloro-3-pyridinyl)methyl]-8-phenyl-7H-purin-6-imine
CID 155461531
3-[(4-bromo-2-chloro-3-pyridinyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine
CID 155461628
3-[(2,6-dichlorophenyl)methyl]-8-piperidin-4-yl-7H-purin-6-imine
CID 138740694
3-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-phenyl-7H-purin-6-imine
CID 155461534
2-(4-chloro-3-pyridinyl)-1H-benzimidazole
CID 67996480
2-(2-benzyl-5-phenyltriazol-4-yl)-1H-benzimidazole
CID 139193786
3-[(2-methylphenyl)methyl]-7H-purin-6-imine
CID 135435061
4-(1H-benzimidazol-2-yl)-1-(3,5-dichlorophenyl)-5-imino-2H-pyrrol-3-ol
CID 135398824
2-(2,4-dichloro-3-pyridinyl)-1H-benzimidazole
CID 129318090
2-(3-methylimidazol-4-yl)-1H-benzimidazole
CID 68602182
[4-chloro-3-[[6-imino-3-(2-phenylethyl)-7H-purin-8-yl]sulfanyl]phenyl] hypofluorite
CID 136613786

Frequently Asked Questions

What is the IUPAC name of 8-(1H-benzimidazol-2-yl)-3-[(3,5-dichloro-4-pyridinyl)methyl]-7H-purin-6-imine?
The IUPAC name of 8-(1H-benzimidazol-2-yl)-3-[(3,5-dichloro-4-pyridinyl)methyl]-7H-purin-6-imine (CID 155461590) is 8-(1H-benzimidazol-2-yl)-3-[(3,5-dichloro-4-pyridinyl)methyl]-7H-purin-6-imine.
What is the SMILES notation for 8-(1H-benzimidazol-2-yl)-3-[(3,5-dichloro-4-pyridinyl)methyl]-7H-purin-6-imine?
The canonical SMILES for 8-(1H-benzimidazol-2-yl)-3-[(3,5-dichloro-4-pyridinyl)methyl]-7H-purin-6-imine is [H]/N=c1\ncn(Cc2c(Cl)cncc2Cl)c2nc(-c3nc4ccccc4[nH]3)[nH]c12.
What is the InChIKey of 8-(1H-benzimidazol-2-yl)-3-[(3,5-dichloro-4-pyridinyl)methyl]-7H-purin-6-imine?
The InChIKey is URZWTBBSGLBIDB-QNGOZBTKSA-N. The full InChI is InChI=1S/C18H12Cl2N8/c19-10-5-22-6-11(20)9(10)7-28-8-23-15(21)14-18(28)27-17(26-14)16-24-12-3-1-2-4-13(12)25-16/h1-6,8,21H,7H2,(H,24,25)(H,26,27)/b21-15-.
What are the key properties of 8-(1H-benzimidazol-2-yl)-3-[(3,5-dichloro-4-pyridinyl)methyl]-7H-purin-6-imine?
8-(1H-benzimidazol-2-yl)-3-[(3,5-dichloro-4-pyridinyl)methyl]-7H-purin-6-imine has a molecular weight of 411.26 g/mol, XLogP of 3.53, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1H-benzimidazol-2-yl)-3-[(3,5-dichloro-4-pyridinyl)methyl]-7H-purin-6-imine is sourced from PubChem (CID 155461590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).