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

C22H18ClN7O — CID 118859218

IUPAC2-N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-5-N-(1H-pyrazol-5-yl)-3H-benzimidazole-2,5-diamine
SMILESClc1ccc(Oc2ccc(CNc3nc4ccc(Nc5ccn[nH]5)cc4[nH]3)cc2)nc1
InChIInChI=1S/C22H18ClN7O/c23-15-3-8-21(24-13-15)31-17-5-1-14(2-6-17)12-25-22-28-18-7-4-16(11-19(18)29-22)27-20-9-10-26-30-20/h1-11,13H,12H2,(H2,25,28,29)(H2,26,27,30)
InChIKeyZZSYGSSYXCSMTN-UHFFFAOYSA-N
MW431.89 g/mol
LogP5.48
Rot. Bonds7

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

2-N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-5-N-(1H-pyrazol-5-yl)-3H-benzimidazole-2,5-diamine (PubChem CID 118859218) has the molecular formula C22H18ClN7O and a molecular weight of 431.89 g/mol. Its IUPAC name is 2-N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-5-N-(1H-pyrazol-5-yl)-3H-benzimidazole-2,5-diamine.

Molecular Properties

Compound Name2-N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-5-N-(1H-pyrazol-5-yl)-3H-benzimidazole-2,5-diamine
PubChem CID118859218
Molecular FormulaC22H18ClN7O
Molecular Weight431.89 g/mol
Exact Mass431.13
IUPAC Name2-N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-5-N-(1H-pyrazol-5-yl)-3H-benzimidazole-2,5-diamine
SMILESClc1ccc(Oc2ccc(CNc3nc4ccc(Nc5ccn[nH]5)cc4[nH]3)cc2)nc1
InChIInChI=1S/C22H18ClN7O/c23-15-3-8-21(24-13-15)31-17-5-1-14(2-6-17)12-25-22-28-18-7-4-16(11-19(18)29-22)27-20-9-10-26-30-20/h1-11,13H,12H2,(H2,25,28,29)(H2,26,27,30)
InChIKeyZZSYGSSYXCSMTN-UHFFFAOYSA-N
XLogP5.48
TPSA103.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.89
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-5-N-(1H-pyrazol-5-yl)-3H-benzimidazole-2,5-diamine?
The IUPAC name of 2-N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-5-N-(1H-pyrazol-5-yl)-3H-benzimidazole-2,5-diamine (CID 118859218) is 2-N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-5-N-(1H-pyrazol-5-yl)-3H-benzimidazole-2,5-diamine.
What is the SMILES notation for 2-N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-5-N-(1H-pyrazol-5-yl)-3H-benzimidazole-2,5-diamine?
The canonical SMILES for 2-N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-5-N-(1H-pyrazol-5-yl)-3H-benzimidazole-2,5-diamine is Clc1ccc(Oc2ccc(CNc3nc4ccc(Nc5ccn[nH]5)cc4[nH]3)cc2)nc1.
What is the InChIKey of 2-N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-5-N-(1H-pyrazol-5-yl)-3H-benzimidazole-2,5-diamine?
The InChIKey is ZZSYGSSYXCSMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN7O/c23-15-3-8-21(24-13-15)31-17-5-1-14(2-6-17)12-25-22-28-18-7-4-16(11-19(18)29-22)27-20-9-10-26-30-20/h1-11,13H,12H2,(H2,25,28,29)(H2,26,27,30).
What are the key properties of 2-N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-5-N-(1H-pyrazol-5-yl)-3H-benzimidazole-2,5-diamine?
2-N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-5-N-(1H-pyrazol-5-yl)-3H-benzimidazole-2,5-diamine has a molecular weight of 431.89 g/mol, XLogP of 5.48, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-5-N-(1H-pyrazol-5-yl)-3H-benzimidazole-2,5-diamine is sourced from PubChem (CID 118859218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).