2-N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-3-methyl-5-N-(1H-pyrazol-5-yl)benzimidazole-2,5-diamine

C23H20ClN7O — CID 129228526

IUPAC2-N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-3-methyl-5-N-(1H-pyrazol-5-yl)benzimidazole-2,5-diamine
SMILESCn1c(NCc2ccc(Oc3ccc(Cl)cn3)cc2)nc2ccc(Nc3ccn[nH]3)cc21
InChIInChI=1S/C23H20ClN7O/c1-31-20-12-17(28-21-10-11-27-30-21)5-8-19(20)29-23(31)26-13-15-2-6-18(7-3-15)32-22-9-4-16(24)14-25-22/h2-12,14H,13H2,1H3,(H,26,29)(H2,27,28,30)
InChIKeyUPYJSQHBACVPKM-UHFFFAOYSA-N
MW445.91 g/mol
LogP5.49
Rot. Bonds7

About 2-N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-3-methyl-5-N-(1H-pyrazol-5-yl)benzimidazole-2,5-diamine

2-N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-3-methyl-5-N-(1H-pyrazol-5-yl)benzimidazole-2,5-diamine (PubChem CID 129228526) has the molecular formula C23H20ClN7O and a molecular weight of 445.91 g/mol. Its IUPAC name is 2-N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-3-methyl-5-N-(1H-pyrazol-5-yl)benzimidazole-2,5-diamine.

Molecular Properties

Compound Name2-N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-3-methyl-5-N-(1H-pyrazol-5-yl)benzimidazole-2,5-diamine
PubChem CID129228526
Molecular FormulaC23H20ClN7O
Molecular Weight445.91 g/mol
Exact Mass445.14
IUPAC Name2-N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-3-methyl-5-N-(1H-pyrazol-5-yl)benzimidazole-2,5-diamine
SMILESCn1c(NCc2ccc(Oc3ccc(Cl)cn3)cc2)nc2ccc(Nc3ccn[nH]3)cc21
InChIInChI=1S/C23H20ClN7O/c1-31-20-12-17(28-21-10-11-27-30-21)5-8-19(20)29-23(31)26-13-15-2-6-18(7-3-15)32-22-9-4-16(24)14-25-22/h2-12,14H,13H2,1H3,(H,26,29)(H2,27,28,30)
InChIKeyUPYJSQHBACVPKM-UHFFFAOYSA-N
XLogP5.49
TPSA92.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.91
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-3-methyl-5-N-(1H-pyrazol-5-yl)benzimidazole-2,5-diamine?
The IUPAC name of 2-N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-3-methyl-5-N-(1H-pyrazol-5-yl)benzimidazole-2,5-diamine (CID 129228526) is 2-N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-3-methyl-5-N-(1H-pyrazol-5-yl)benzimidazole-2,5-diamine.
What is the SMILES notation for 2-N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-3-methyl-5-N-(1H-pyrazol-5-yl)benzimidazole-2,5-diamine?
The canonical SMILES for 2-N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-3-methyl-5-N-(1H-pyrazol-5-yl)benzimidazole-2,5-diamine is Cn1c(NCc2ccc(Oc3ccc(Cl)cn3)cc2)nc2ccc(Nc3ccn[nH]3)cc21.
What is the InChIKey of 2-N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-3-methyl-5-N-(1H-pyrazol-5-yl)benzimidazole-2,5-diamine?
The InChIKey is UPYJSQHBACVPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7O/c1-31-20-12-17(28-21-10-11-27-30-21)5-8-19(20)29-23(31)26-13-15-2-6-18(7-3-15)32-22-9-4-16(24)14-25-22/h2-12,14H,13H2,1H3,(H,26,29)(H2,27,28,30).
What are the key properties of 2-N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-3-methyl-5-N-(1H-pyrazol-5-yl)benzimidazole-2,5-diamine?
2-N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-3-methyl-5-N-(1H-pyrazol-5-yl)benzimidazole-2,5-diamine has a molecular weight of 445.91 g/mol, XLogP of 5.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-3-methyl-5-N-(1H-pyrazol-5-yl)benzimidazole-2,5-diamine is sourced from PubChem (CID 129228526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).