6-(1,4-dimethylpyrazol-5-yl)-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine

C23H28N8 — CID 129261312

IUPAC6-(1,4-dimethylpyrazol-5-yl)-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine
SMILESCc1cnn(C)c1-c1ccc2nc(Nc3cc(C(C)N4CCNCC4)ccn3)[nH]c2c1
InChIInChI=1S/C23H28N8/c1-15-14-26-30(3)22(15)18-4-5-19-20(12-18)28-23(27-19)29-21-13-17(6-7-25-21)16(2)31-10-8-24-9-11-31/h4-7,12-14,16,24H,8-11H2,1-3H3,(H2,25,27,28,29)
InChIKeyNSRULPGDWLTFFS-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.38
Rot. Bonds5

About 6-(1,4-dimethylpyrazol-5-yl)-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine

6-(1,4-dimethylpyrazol-5-yl)-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine (PubChem CID 129261312) has the molecular formula C23H28N8 and a molecular weight of 416.53 g/mol. Its IUPAC name is 6-(1,4-dimethylpyrazol-5-yl)-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name6-(1,4-dimethylpyrazol-5-yl)-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine
PubChem CID129261312
Molecular FormulaC23H28N8
Molecular Weight416.53 g/mol
Exact Mass416.24
IUPAC Name6-(1,4-dimethylpyrazol-5-yl)-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine
SMILESCc1cnn(C)c1-c1ccc2nc(Nc3cc(C(C)N4CCNCC4)ccn3)[nH]c2c1
InChIInChI=1S/C23H28N8/c1-15-14-26-30(3)22(15)18-4-5-19-20(12-18)28-23(27-19)29-21-13-17(6-7-25-21)16(2)31-10-8-24-9-11-31/h4-7,12-14,16,24H,8-11H2,1-3H3,(H2,25,27,28,29)
InChIKeyNSRULPGDWLTFFS-UHFFFAOYSA-N
XLogP3.38
TPSA86.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1,4-dimethylpyrazol-5-yl)-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine?
The IUPAC name of 6-(1,4-dimethylpyrazol-5-yl)-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine (CID 129261312) is 6-(1,4-dimethylpyrazol-5-yl)-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine.
What is the SMILES notation for 6-(1,4-dimethylpyrazol-5-yl)-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine?
The canonical SMILES for 6-(1,4-dimethylpyrazol-5-yl)-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine is Cc1cnn(C)c1-c1ccc2nc(Nc3cc(C(C)N4CCNCC4)ccn3)[nH]c2c1.
What is the InChIKey of 6-(1,4-dimethylpyrazol-5-yl)-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine?
The InChIKey is NSRULPGDWLTFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8/c1-15-14-26-30(3)22(15)18-4-5-19-20(12-18)28-23(27-19)29-21-13-17(6-7-25-21)16(2)31-10-8-24-9-11-31/h4-7,12-14,16,24H,8-11H2,1-3H3,(H2,25,27,28,29).
What are the key properties of 6-(1,4-dimethylpyrazol-5-yl)-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine?
6-(1,4-dimethylpyrazol-5-yl)-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine has a molecular weight of 416.53 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-dimethylpyrazol-5-yl)-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 129261312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).