2-[1-[6-[[[(2E)-2-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]cyclobutyl]acetic acid

C25H23FN8O2 — CID 156666502

IUPAC2-[1-[6-[[[(2E)-2-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]cyclobutyl]acetic acid
SMILESN#Cc1cccc(-c2cc(C(/C=N/Cc3cccc(C4(CC(=O)O)CCC4)n3)=N/N)nc(N)n2)c1F
InChIInChI=1S/C25H23FN8O2/c26-23-15(12-27)4-1-6-17(23)18-10-19(33-24(28)32-18)20(34-29)14-30-13-16-5-2-7-21(31-16)25(8-3-9-25)11-22(35)36/h1-2,4-7,10,14H,3,8-9,11,13,29H2,(H,35,36)(H2,28,32,33)/b30-14+,34-20+
InChIKeySRPCOQOJOIXEAW-TWTISDOVSA-N
MW486.51 g/mol
LogP2.96
Rot. Bonds8

About 2-[1-[6-[[[(2E)-2-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]cyclobutyl]acetic acid

2-[1-[6-[[[(2E)-2-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]cyclobutyl]acetic acid (PubChem CID 156666502) has the molecular formula C25H23FN8O2 and a molecular weight of 486.51 g/mol. Its IUPAC name is 2-[1-[6-[[[(2E)-2-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[6-[[[(2E)-2-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]cyclobutyl]acetic acid
PubChem CID156666502
Molecular FormulaC25H23FN8O2
Molecular Weight486.51 g/mol
Exact Mass486.19
IUPAC Name2-[1-[6-[[[(2E)-2-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]cyclobutyl]acetic acid
SMILESN#Cc1cccc(-c2cc(C(/C=N/Cc3cccc(C4(CC(=O)O)CCC4)n3)=N/N)nc(N)n2)c1F
InChIInChI=1S/C25H23FN8O2/c26-23-15(12-27)4-1-6-17(23)18-10-19(33-24(28)32-18)20(34-29)14-30-13-16-5-2-7-21(31-16)25(8-3-9-25)11-22(35)36/h1-2,4-7,10,14H,3,8-9,11,13,29H2,(H,35,36)(H2,28,32,33)/b30-14+,34-20+
InChIKeySRPCOQOJOIXEAW-TWTISDOVSA-N
XLogP2.96
TPSA176.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 2-[1-[6-[[[(2E)-2-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[6-[[[(2E)-2-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]cyclobutyl]acetic acid (CID 156666502) is 2-[1-[6-[[[(2E)-2-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[6-[[[(2E)-2-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[6-[[[(2E)-2-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]cyclobutyl]acetic acid is N#Cc1cccc(-c2cc(C(/C=N/Cc3cccc(C4(CC(=O)O)CCC4)n3)=N/N)nc(N)n2)c1F.
What is the InChIKey of 2-[1-[6-[[[(2E)-2-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]cyclobutyl]acetic acid?
The InChIKey is SRPCOQOJOIXEAW-TWTISDOVSA-N. The full InChI is InChI=1S/C25H23FN8O2/c26-23-15(12-27)4-1-6-17(23)18-10-19(33-24(28)32-18)20(34-29)14-30-13-16-5-2-7-21(31-16)25(8-3-9-25)11-22(35)36/h1-2,4-7,10,14H,3,8-9,11,13,29H2,(H,35,36)(H2,28,32,33)/b30-14+,34-20+.
What are the key properties of 2-[1-[6-[[[(2E)-2-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]cyclobutyl]acetic acid?
2-[1-[6-[[[(2E)-2-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]cyclobutyl]acetic acid has a molecular weight of 486.51 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-[[[(2E)-2-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]cyclobutyl]acetic acid is sourced from PubChem (CID 156666502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).