2-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]-5-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzonitrile

C22H23N9O2 — CID 126680037

IUPAC2-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]-5-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzonitrile
SMILESN#Cc1cc(-c2ccc(N3CCNC(=O)C3)nc2)ccc1COc1cc(N)nc(NN)c1N
InChIInChI=1S/C22H23N9O2/c23-9-16-7-13(14-3-4-19(28-10-14)31-6-5-27-20(32)11-31)1-2-15(16)12-33-17-8-18(24)29-22(30-26)21(17)25/h1-4,7-8,10H,5-6,11-12,25-26H2,(H,27,32)(H3,24,29,30)
InChIKeyQCBZVGQSWOBTHV-UHFFFAOYSA-N
MW445.49 g/mol
LogP0.98
Rot. Bonds6

About 2-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]-5-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzonitrile

2-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]-5-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzonitrile (PubChem CID 126680037) has the molecular formula C22H23N9O2 and a molecular weight of 445.49 g/mol. Its IUPAC name is 2-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]-5-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]-5-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzonitrile
PubChem CID126680037
Molecular FormulaC22H23N9O2
Molecular Weight445.49 g/mol
Exact Mass445.20
IUPAC Name2-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]-5-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzonitrile
SMILESN#Cc1cc(-c2ccc(N3CCNC(=O)C3)nc2)ccc1COc1cc(N)nc(NN)c1N
InChIInChI=1S/C22H23N9O2/c23-9-16-7-13(14-3-4-19(28-10-14)31-6-5-27-20(32)11-31)1-2-15(16)12-33-17-8-18(24)29-22(30-26)21(17)25/h1-4,7-8,10H,5-6,11-12,25-26H2,(H,27,32)(H3,24,29,30)
InChIKeyQCBZVGQSWOBTHV-UHFFFAOYSA-N
XLogP0.98
TPSA181.23 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 50.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]-5-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzonitrile with MolForge

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Related Compounds

5-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]benzonitrile
CID 126680434
4-[5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-2-one
CID 26402764
4-[(5-bromo-2-methoxyphenyl)methoxy]-6-hydrazinylpyridine-2,5-diamine
CID 126678860
4-(6-aminopyrazin-2-yl)piperazin-2-one
CID 78988933
4-(5-propan-2-yl-2-pyridinyl)piperazin-2-one
CID 59019290
4-(6-hydrazinylpyrazin-2-yl)piperazin-2-one
CID 80932982
4-[5-(trifluoromethoxy)-2-pyridinyl]piperazin-2-one
CID 133488279
4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-2-one
CID 66828369
4-(6-hydrazinyl-2-propylpyrimidin-4-yl)piperazin-2-one
CID 80947659
4-(3,5-dichloro-6-hydrazinyl-2-pyridinyl)piperazin-2-one
CID 102762375
(E)-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 80633917
4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzamide
CID 38940142

Frequently Asked Questions

What is the IUPAC name of 2-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]-5-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzonitrile?
The IUPAC name of 2-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]-5-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzonitrile (CID 126680037) is 2-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]-5-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]-5-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]-5-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzonitrile is N#Cc1cc(-c2ccc(N3CCNC(=O)C3)nc2)ccc1COc1cc(N)nc(NN)c1N.
What is the InChIKey of 2-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]-5-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzonitrile?
The InChIKey is QCBZVGQSWOBTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N9O2/c23-9-16-7-13(14-3-4-19(28-10-14)31-6-5-27-20(32)11-31)1-2-15(16)12-33-17-8-18(24)29-22(30-26)21(17)25/h1-4,7-8,10H,5-6,11-12,25-26H2,(H,27,32)(H3,24,29,30).
What are the key properties of 2-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]-5-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzonitrile?
2-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]-5-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzonitrile has a molecular weight of 445.49 g/mol, XLogP of 0.98, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]-5-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzonitrile is sourced from PubChem (CID 126680037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).