4-[[1-[[3-(2-benzylpiperazin-1-yl)phenyl]methyl]pyrazol-4-yl]methyl]-6-hydrazinylpyridine-2,5-diamine

C27H33N9 — CID 126676750

IUPAC4-[[1-[[3-(2-benzylpiperazin-1-yl)phenyl]methyl]pyrazol-4-yl]methyl]-6-hydrazinylpyridine-2,5-diamine
SMILESNNc1nc(N)cc(Cc2cnn(Cc3cccc(N4CCNCC4Cc4ccccc4)c3)c2)c1N
InChIInChI=1S/C27H33N9/c28-25-14-22(26(29)27(33-25)34-30)11-21-15-32-35(18-21)17-20-7-4-8-23(13-20)36-10-9-31-16-24(36)12-19-5-2-1-3-6-19/h1-8,13-15,18,24,31H,9-12,16-17,29-30H2,(H3,28,33,34)
InChIKeyYUWUIKCIENCEIO-UHFFFAOYSA-N
MW483.62 g/mol
LogP2.39
Rot. Bonds8

About 4-[[1-[[3-(2-benzylpiperazin-1-yl)phenyl]methyl]pyrazol-4-yl]methyl]-6-hydrazinylpyridine-2,5-diamine

4-[[1-[[3-(2-benzylpiperazin-1-yl)phenyl]methyl]pyrazol-4-yl]methyl]-6-hydrazinylpyridine-2,5-diamine (PubChem CID 126676750) has the molecular formula C27H33N9 and a molecular weight of 483.62 g/mol. Its IUPAC name is 4-[[1-[[3-(2-benzylpiperazin-1-yl)phenyl]methyl]pyrazol-4-yl]methyl]-6-hydrazinylpyridine-2,5-diamine.

Molecular Properties

Compound Name4-[[1-[[3-(2-benzylpiperazin-1-yl)phenyl]methyl]pyrazol-4-yl]methyl]-6-hydrazinylpyridine-2,5-diamine
PubChem CID126676750
Molecular FormulaC27H33N9
Molecular Weight483.62 g/mol
Exact Mass483.29
IUPAC Name4-[[1-[[3-(2-benzylpiperazin-1-yl)phenyl]methyl]pyrazol-4-yl]methyl]-6-hydrazinylpyridine-2,5-diamine
SMILESNNc1nc(N)cc(Cc2cnn(Cc3cccc(N4CCNCC4Cc4ccccc4)c3)c2)c1N
InChIInChI=1S/C27H33N9/c28-25-14-22(26(29)27(33-25)34-30)11-21-15-32-35(18-21)17-20-7-4-8-23(13-20)36-10-9-31-16-24(36)12-19-5-2-1-3-6-19/h1-8,13-15,18,24,31H,9-12,16-17,29-30H2,(H3,28,33,34)
InChIKeyYUWUIKCIENCEIO-UHFFFAOYSA-N
XLogP2.39
TPSA136.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 52.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[3-(2-benzylpiperazin-1-yl)phenyl]methyl]pyrazol-4-yl]methyl]-6-hydrazinylpyridine-2,5-diamine?
The IUPAC name of 4-[[1-[[3-(2-benzylpiperazin-1-yl)phenyl]methyl]pyrazol-4-yl]methyl]-6-hydrazinylpyridine-2,5-diamine (CID 126676750) is 4-[[1-[[3-(2-benzylpiperazin-1-yl)phenyl]methyl]pyrazol-4-yl]methyl]-6-hydrazinylpyridine-2,5-diamine.
What is the SMILES notation for 4-[[1-[[3-(2-benzylpiperazin-1-yl)phenyl]methyl]pyrazol-4-yl]methyl]-6-hydrazinylpyridine-2,5-diamine?
The canonical SMILES for 4-[[1-[[3-(2-benzylpiperazin-1-yl)phenyl]methyl]pyrazol-4-yl]methyl]-6-hydrazinylpyridine-2,5-diamine is NNc1nc(N)cc(Cc2cnn(Cc3cccc(N4CCNCC4Cc4ccccc4)c3)c2)c1N.
What is the InChIKey of 4-[[1-[[3-(2-benzylpiperazin-1-yl)phenyl]methyl]pyrazol-4-yl]methyl]-6-hydrazinylpyridine-2,5-diamine?
The InChIKey is YUWUIKCIENCEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9/c28-25-14-22(26(29)27(33-25)34-30)11-21-15-32-35(18-21)17-20-7-4-8-23(13-20)36-10-9-31-16-24(36)12-19-5-2-1-3-6-19/h1-8,13-15,18,24,31H,9-12,16-17,29-30H2,(H3,28,33,34).
What are the key properties of 4-[[1-[[3-(2-benzylpiperazin-1-yl)phenyl]methyl]pyrazol-4-yl]methyl]-6-hydrazinylpyridine-2,5-diamine?
4-[[1-[[3-(2-benzylpiperazin-1-yl)phenyl]methyl]pyrazol-4-yl]methyl]-6-hydrazinylpyridine-2,5-diamine has a molecular weight of 483.62 g/mol, XLogP of 2.39, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[3-(2-benzylpiperazin-1-yl)phenyl]methyl]pyrazol-4-yl]methyl]-6-hydrazinylpyridine-2,5-diamine is sourced from PubChem (CID 126676750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).