3-[(4-bromo-2-chloro-3-pyridinyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine

C18H14BrClN6 — CID 155461628

IUPAC3-[(4-bromo-2-chloro-3-pyridinyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(Br)ccnc2Cl)c2nc(-c3ccccc3C)[nH]c12
InChIInChI=1S/C18H14BrClN6/c1-10-4-2-3-5-11(10)17-24-14-16(21)23-9-26(18(14)25-17)8-12-13(19)6-7-22-15(12)20/h2-7,9,21H,8H2,1H3,(H,24,25)/b21-16-
InChIKeyXRIMVZNZEMUDGV-PGMHBOJBSA-N
MW429.71 g/mol
LogP4.07
Rot. Bonds3

About 3-[(4-bromo-2-chloro-3-pyridinyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine

3-[(4-bromo-2-chloro-3-pyridinyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine (PubChem CID 155461628) has the molecular formula C18H14BrClN6 and a molecular weight of 429.71 g/mol. Its IUPAC name is 3-[(4-bromo-2-chloro-3-pyridinyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine.

Molecular Properties

Compound Name3-[(4-bromo-2-chloro-3-pyridinyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine
PubChem CID155461628
Molecular FormulaC18H14BrClN6
Molecular Weight429.71 g/mol
Exact Mass428.02
IUPAC Name3-[(4-bromo-2-chloro-3-pyridinyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(Br)ccnc2Cl)c2nc(-c3ccccc3C)[nH]c12
InChIInChI=1S/C18H14BrClN6/c1-10-4-2-3-5-11(10)17-24-14-16(21)23-9-26(18(14)25-17)8-12-13(19)6-7-22-15(12)20/h2-7,9,21H,8H2,1H3,(H,24,25)/b21-16-
InChIKeyXRIMVZNZEMUDGV-PGMHBOJBSA-N
XLogP4.07
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.71
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[(4-bromo-2-chloro-3-pyridinyl)methyl]-8-phenyl-7H-purin-6-imine
CID 155461531
3-[(4-iodo-2-methoxy-3-pyridinyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine
CID 155461586
8-bromo-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine
CID 138740716
3-[(2,6-dichlorophenyl)methyl]-8-methyl-7H-purin-6-imine
CID 138740655
3-[(2,6-dichlorophenyl)methyl]-8-(4-methoxy-3-pyridinyl)-7H-purin-6-imine
CID 138740748
8-(1H-benzimidazol-2-yl)-3-[(3,5-dichloro-4-pyridinyl)methyl]-7H-purin-6-imine
CID 155461590
3-[(2,6-dichlorophenyl)methyl]-8-(6-methoxy-3-pyridinyl)-7H-purin-6-imine
CID 155229618
8-(1,3-benzothiazol-5-yl)-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine
CID 138740709
8-bromo-3-[(4-fluorophenyl)methyl]-7H-purin-6-imine
CID 137076992
3-[(2,6-dichlorophenyl)methyl]-8-piperidin-4-yl-7H-purin-6-imine
CID 138740694
3-[(2-methylphenyl)methyl]-7H-purin-6-imine
CID 135435061
7-chloro-2-(2-methylphenyl)-1H-imidazo[4,5-b]pyridine
CID 84704131

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-chloro-3-pyridinyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine?
The IUPAC name of 3-[(4-bromo-2-chloro-3-pyridinyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine (CID 155461628) is 3-[(4-bromo-2-chloro-3-pyridinyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine.
What is the SMILES notation for 3-[(4-bromo-2-chloro-3-pyridinyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine?
The canonical SMILES for 3-[(4-bromo-2-chloro-3-pyridinyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine is [H]/N=c1\ncn(Cc2c(Br)ccnc2Cl)c2nc(-c3ccccc3C)[nH]c12.
What is the InChIKey of 3-[(4-bromo-2-chloro-3-pyridinyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine?
The InChIKey is XRIMVZNZEMUDGV-PGMHBOJBSA-N. The full InChI is InChI=1S/C18H14BrClN6/c1-10-4-2-3-5-11(10)17-24-14-16(21)23-9-26(18(14)25-17)8-12-13(19)6-7-22-15(12)20/h2-7,9,21H,8H2,1H3,(H,24,25)/b21-16-.
What are the key properties of 3-[(4-bromo-2-chloro-3-pyridinyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine?
3-[(4-bromo-2-chloro-3-pyridinyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine has a molecular weight of 429.71 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-chloro-3-pyridinyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine is sourced from PubChem (CID 155461628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).