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

C27H24ClN5O2 — CID 118859369

IUPAC2-N-[[4-(4-chloroisoquinolin-1-yl)oxyphenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine
SMILESCn1c(NCc2ccc(Oc3ncc(Cl)c4ccccc34)cc2)nc2ccc(NC3COC3)cc21
InChIInChI=1S/C27H24ClN5O2/c1-33-25-12-18(31-19-15-34-16-19)8-11-24(25)32-27(33)30-13-17-6-9-20(10-7-17)35-26-22-5-3-2-4-21(22)23(28)14-29-26/h2-12,14,19,31H,13,15-16H2,1H3,(H,30,32)
InChIKeyLYFLPFKWQQTTDK-UHFFFAOYSA-N
MW485.98 g/mol
LogP5.99
Rot. Bonds7

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

2-N-[[4-(4-chloroisoquinolin-1-yl)oxyphenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine (PubChem CID 118859369) has the molecular formula C27H24ClN5O2 and a molecular weight of 485.98 g/mol. Its IUPAC name is 2-N-[[4-(4-chloroisoquinolin-1-yl)oxyphenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine.

Molecular Properties

Compound Name2-N-[[4-(4-chloroisoquinolin-1-yl)oxyphenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine
PubChem CID118859369
Molecular FormulaC27H24ClN5O2
Molecular Weight485.98 g/mol
Exact Mass485.16
IUPAC Name2-N-[[4-(4-chloroisoquinolin-1-yl)oxyphenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine
SMILESCn1c(NCc2ccc(Oc3ncc(Cl)c4ccccc34)cc2)nc2ccc(NC3COC3)cc21
InChIInChI=1S/C27H24ClN5O2/c1-33-25-12-18(31-19-15-34-16-19)8-11-24(25)32-27(33)30-13-17-6-9-20(10-7-17)35-26-22-5-3-2-4-21(22)23(28)14-29-26/h2-12,14,19,31H,13,15-16H2,1H3,(H,30,32)
InChIKeyLYFLPFKWQQTTDK-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-(4-chloroisoquinolin-1-yl)oxyphenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine?
The IUPAC name of 2-N-[[4-(4-chloroisoquinolin-1-yl)oxyphenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine (CID 118859369) is 2-N-[[4-(4-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-(4-chloroisoquinolin-1-yl)oxyphenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine?
The canonical SMILES for 2-N-[[4-(4-chloroisoquinolin-1-yl)oxyphenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine is Cn1c(NCc2ccc(Oc3ncc(Cl)c4ccccc34)cc2)nc2ccc(NC3COC3)cc21.
What is the InChIKey of 2-N-[[4-(4-chloroisoquinolin-1-yl)oxyphenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine?
The InChIKey is LYFLPFKWQQTTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O2/c1-33-25-12-18(31-19-15-34-16-19)8-11-24(25)32-27(33)30-13-17-6-9-20(10-7-17)35-26-22-5-3-2-4-21(22)23(28)14-29-26/h2-12,14,19,31H,13,15-16H2,1H3,(H,30,32).
What are the key properties of 2-N-[[4-(4-chloroisoquinolin-1-yl)oxyphenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine?
2-N-[[4-(4-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-(4-chloroisoquinolin-1-yl)oxyphenyl]methyl]-3-methyl-5-N-(oxetan-3-yl)benzimidazole-2,5-diamine is sourced from PubChem (CID 118859369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).