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

C17H12BrClN6 — CID 155461531

IUPAC3-[(4-bromo-2-chloro-3-pyridinyl)methyl]-8-phenyl-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(Br)ccnc2Cl)c2nc(-c3ccccc3)[nH]c12
InChIInChI=1S/C17H12BrClN6/c18-12-6-7-21-14(19)11(12)8-25-9-22-15(20)13-17(25)24-16(23-13)10-4-2-1-3-5-10/h1-7,9,20H,8H2,(H,23,24)/b20-15-
InChIKeyIUYPGUSIDGRCCD-HKWRFOASSA-N
MW415.68 g/mol
LogP3.77
Rot. Bonds3

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

3-[(4-bromo-2-chloro-3-pyridinyl)methyl]-8-phenyl-7H-purin-6-imine (PubChem CID 155461531) has the molecular formula C17H12BrClN6 and a molecular weight of 415.68 g/mol. Its IUPAC name is 3-[(4-bromo-2-chloro-3-pyridinyl)methyl]-8-phenyl-7H-purin-6-imine.

Molecular Properties

Compound Name3-[(4-bromo-2-chloro-3-pyridinyl)methyl]-8-phenyl-7H-purin-6-imine
PubChem CID155461531
Molecular FormulaC17H12BrClN6
Molecular Weight415.68 g/mol
Exact Mass414.00
IUPAC Name3-[(4-bromo-2-chloro-3-pyridinyl)methyl]-8-phenyl-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(Br)ccnc2Cl)c2nc(-c3ccccc3)[nH]c12
InChIInChI=1S/C17H12BrClN6/c18-12-6-7-21-14(19)11(12)8-25-9-22-15(20)13-17(25)24-16(23-13)10-4-2-1-3-5-10/h1-7,9,20H,8H2,(H,23,24)/b20-15-
InChIKeyIUYPGUSIDGRCCD-HKWRFOASSA-N
XLogP3.77
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.68
LogP ≤ 53.77
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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-chloro-3-pyridinyl)methyl]-8-phenyl-7H-purin-6-imine?
The IUPAC name of 3-[(4-bromo-2-chloro-3-pyridinyl)methyl]-8-phenyl-7H-purin-6-imine (CID 155461531) is 3-[(4-bromo-2-chloro-3-pyridinyl)methyl]-8-phenyl-7H-purin-6-imine.
What is the SMILES notation for 3-[(4-bromo-2-chloro-3-pyridinyl)methyl]-8-phenyl-7H-purin-6-imine?
The canonical SMILES for 3-[(4-bromo-2-chloro-3-pyridinyl)methyl]-8-phenyl-7H-purin-6-imine is [H]/N=c1\ncn(Cc2c(Br)ccnc2Cl)c2nc(-c3ccccc3)[nH]c12.
What is the InChIKey of 3-[(4-bromo-2-chloro-3-pyridinyl)methyl]-8-phenyl-7H-purin-6-imine?
The InChIKey is IUYPGUSIDGRCCD-HKWRFOASSA-N. The full InChI is InChI=1S/C17H12BrClN6/c18-12-6-7-21-14(19)11(12)8-25-9-22-15(20)13-17(25)24-16(23-13)10-4-2-1-3-5-10/h1-7,9,20H,8H2,(H,23,24)/b20-15-.
What are the key properties of 3-[(4-bromo-2-chloro-3-pyridinyl)methyl]-8-phenyl-7H-purin-6-imine?
3-[(4-bromo-2-chloro-3-pyridinyl)methyl]-8-phenyl-7H-purin-6-imine has a molecular weight of 415.68 g/mol, XLogP of 3.77, 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-phenyl-7H-purin-6-imine is sourced from PubChem (CID 155461531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).