3-[6-[[[(2E)-2-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]butanoic acid

C22H21F2N7O2 — CID 156666525

IUPAC3-[6-[[[(2E)-2-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]butanoic acid
SMILESCC(CC(=O)O)c1cccc(C/N=C/C(=N\N)c2cc(-c3cccc(F)c3F)nc(N)n2)n1
InChIInChI=1S/C22H21F2N7O2/c1-12(8-20(32)33)16-7-2-4-13(28-16)10-27-11-19(31-26)18-9-17(29-22(25)30-18)14-5-3-6-15(23)21(14)24/h2-7,9,11-12H,8,10,26H2,1H3,(H,32,33)(H2,25,29,30)/b27-11+,31-19+
InChIKeyWPUKGYQTHKTHPB-NNJMZWDWSA-N
MW453.45 g/mol
LogP2.91
Rot. Bonds8

About 3-[6-[[[(2E)-2-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]butanoic acid

3-[6-[[[(2E)-2-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]butanoic acid (PubChem CID 156666525) has the molecular formula C22H21F2N7O2 and a molecular weight of 453.45 g/mol. Its IUPAC name is 3-[6-[[[(2E)-2-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]butanoic acid.

Molecular Properties

Compound Name3-[6-[[[(2E)-2-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]butanoic acid
PubChem CID156666525
Molecular FormulaC22H21F2N7O2
Molecular Weight453.45 g/mol
Exact Mass453.17
IUPAC Name3-[6-[[[(2E)-2-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]butanoic acid
SMILESCC(CC(=O)O)c1cccc(C/N=C/C(=N\N)c2cc(-c3cccc(F)c3F)nc(N)n2)n1
InChIInChI=1S/C22H21F2N7O2/c1-12(8-20(32)33)16-7-2-4-13(28-16)10-27-11-19(31-26)18-9-17(29-22(25)30-18)14-5-3-6-15(23)21(14)24/h2-7,9,11-12H,8,10,26H2,1H3,(H,32,33)(H2,25,29,30)/b27-11+,31-19+
InChIKeyWPUKGYQTHKTHPB-NNJMZWDWSA-N
XLogP2.91
TPSA152.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 3-[6-[[[(2E)-2-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]butanoic acid?
The IUPAC name of 3-[6-[[[(2E)-2-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]butanoic acid (CID 156666525) is 3-[6-[[[(2E)-2-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]butanoic acid.
What is the SMILES notation for 3-[6-[[[(2E)-2-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]butanoic acid?
The canonical SMILES for 3-[6-[[[(2E)-2-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]butanoic acid is CC(CC(=O)O)c1cccc(C/N=C/C(=N\N)c2cc(-c3cccc(F)c3F)nc(N)n2)n1.
What is the InChIKey of 3-[6-[[[(2E)-2-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]butanoic acid?
The InChIKey is WPUKGYQTHKTHPB-NNJMZWDWSA-N. The full InChI is InChI=1S/C22H21F2N7O2/c1-12(8-20(32)33)16-7-2-4-13(28-16)10-27-11-19(31-26)18-9-17(29-22(25)30-18)14-5-3-6-15(23)21(14)24/h2-7,9,11-12H,8,10,26H2,1H3,(H,32,33)(H2,25,29,30)/b27-11+,31-19+.
What are the key properties of 3-[6-[[[(2E)-2-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]butanoic acid?
3-[6-[[[(2E)-2-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]butanoic acid has a molecular weight of 453.45 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[[(2E)-2-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]butanoic acid is sourced from PubChem (CID 156666525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).