2-N-[[4-(6-chloroisoquinolin-1-yl)oxyphenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine

C27H24ClN5O2 — CID 118858498

IUPAC2-N-[[4-(6-chloroisoquinolin-1-yl)oxyphenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine
SMILESCn1c(NCc2ccc(Oc3nccc4cc(Cl)ccc34)cc2)nc2ccc(NC3COC3)cc21
InChIInChI=1S/C27H24ClN5O2/c1-33-25-13-20(31-21-15-34-16-21)5-9-24(25)32-27(33)30-14-17-2-6-22(7-3-17)35-26-23-8-4-19(28)12-18(23)10-11-29-26/h2-13,21,31H,14-16H2,1H3,(H,30,32)
InChIKeyBJEUGSARVSYHHT-UHFFFAOYSA-N
MW485.98 g/mol
LogP5.99
Rot. Bonds7

About 2-N-[[4-(6-chloroisoquinolin-1-yl)oxyphenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine

2-N-[[4-(6-chloroisoquinolin-1-yl)oxyphenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine (PubChem CID 118858498) has the molecular formula C27H24ClN5O2 and a molecular weight of 485.98 g/mol. Its IUPAC name is 2-N-[[4-(6-chloroisoquinolin-1-yl)oxyphenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine.

Molecular Properties

Compound Name2-N-[[4-(6-chloroisoquinolin-1-yl)oxyphenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine
PubChem CID118858498
Molecular FormulaC27H24ClN5O2
Molecular Weight485.98 g/mol
Exact Mass485.16
IUPAC Name2-N-[[4-(6-chloroisoquinolin-1-yl)oxyphenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine
SMILESCn1c(NCc2ccc(Oc3nccc4cc(Cl)ccc34)cc2)nc2ccc(NC3COC3)cc21
InChIInChI=1S/C27H24ClN5O2/c1-33-25-13-20(31-21-15-34-16-21)5-9-24(25)32-27(33)30-14-17-2-6-22(7-3-17)35-26-23-8-4-19(28)12-18(23)10-11-29-26/h2-13,21,31H,14-16H2,1H3,(H,30,32)
InChIKeyBJEUGSARVSYHHT-UHFFFAOYSA-N
XLogP5.99
TPSA73.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.98
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[4-(6-chloroisoquinolin-1-yl)oxyphenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine?
The IUPAC name of 2-N-[[4-(6-chloroisoquinolin-1-yl)oxyphenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine (CID 118858498) is 2-N-[[4-(6-chloroisoquinolin-1-yl)oxyphenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine.
What is the SMILES notation for 2-N-[[4-(6-chloroisoquinolin-1-yl)oxyphenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine?
The canonical SMILES for 2-N-[[4-(6-chloroisoquinolin-1-yl)oxyphenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine is Cn1c(NCc2ccc(Oc3nccc4cc(Cl)ccc34)cc2)nc2ccc(NC3COC3)cc21.
What is the InChIKey of 2-N-[[4-(6-chloroisoquinolin-1-yl)oxyphenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine?
The InChIKey is BJEUGSARVSYHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O2/c1-33-25-13-20(31-21-15-34-16-21)5-9-24(25)32-27(33)30-14-17-2-6-22(7-3-17)35-26-23-8-4-19(28)12-18(23)10-11-29-26/h2-13,21,31H,14-16H2,1H3,(H,30,32).
What are the key properties of 2-N-[[4-(6-chloroisoquinolin-1-yl)oxyphenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine?
2-N-[[4-(6-chloroisoquinolin-1-yl)oxyphenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine has a molecular weight of 485.98 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-(6-chloroisoquinolin-1-yl)oxyphenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine is sourced from PubChem (CID 118858498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).