3-[6-[[[(2E)-2-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-3-methylbutanoic acid

C24H26FN7O3 — CID 156666517

IUPAC3-[6-[[[(2E)-2-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-3-methylbutanoic acid
SMILESCOc1c(F)cccc1-c1cc(C(/C=N/Cc2cccc(C(C)(C)CC(=O)O)n2)=N/N)nc(N)n1
InChIInChI=1S/C24H26FN7O3/c1-24(2,11-21(33)34)20-9-4-6-14(29-20)12-28-13-19(32-27)18-10-17(30-23(26)31-18)15-7-5-8-16(25)22(15)35-3/h4-10,13H,11-12,27H2,1-3H3,(H,33,34)(H2,26,30,31)/b28-13+,32-19+
InChIKeyTXASRNRKBJWUPC-UDDYBLJJSA-N
MW479.52 g/mol
LogP2.95
Rot. Bonds9

About 3-[6-[[[(2E)-2-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-3-methylbutanoic acid

3-[6-[[[(2E)-2-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-3-methylbutanoic acid (PubChem CID 156666517) has the molecular formula C24H26FN7O3 and a molecular weight of 479.52 g/mol. Its IUPAC name is 3-[6-[[[(2E)-2-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[6-[[[(2E)-2-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-3-methylbutanoic acid
PubChem CID156666517
Molecular FormulaC24H26FN7O3
Molecular Weight479.52 g/mol
Exact Mass479.21
IUPAC Name3-[6-[[[(2E)-2-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-3-methylbutanoic acid
SMILESCOc1c(F)cccc1-c1cc(C(/C=N/Cc2cccc(C(C)(C)CC(=O)O)n2)=N/N)nc(N)n1
InChIInChI=1S/C24H26FN7O3/c1-24(2,11-21(33)34)20-9-4-6-14(29-20)12-28-13-19(32-27)18-10-17(30-23(26)31-18)15-7-5-8-16(25)22(15)35-3/h4-10,13H,11-12,27H2,1-3H3,(H,33,34)(H2,26,30,31)/b28-13+,32-19+
InChIKeyTXASRNRKBJWUPC-UDDYBLJJSA-N
XLogP2.95
TPSA161.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 52.95
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 3-[6-[[[(2E)-2-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-3-methylbutanoic acid?
The IUPAC name of 3-[6-[[[(2E)-2-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-3-methylbutanoic acid (CID 156666517) is 3-[6-[[[(2E)-2-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[6-[[[(2E)-2-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[6-[[[(2E)-2-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-3-methylbutanoic acid is COc1c(F)cccc1-c1cc(C(/C=N/Cc2cccc(C(C)(C)CC(=O)O)n2)=N/N)nc(N)n1.
What is the InChIKey of 3-[6-[[[(2E)-2-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-3-methylbutanoic acid?
The InChIKey is TXASRNRKBJWUPC-UDDYBLJJSA-N. The full InChI is InChI=1S/C24H26FN7O3/c1-24(2,11-21(33)34)20-9-4-6-14(29-20)12-28-13-19(32-27)18-10-17(30-23(26)31-18)15-7-5-8-16(25)22(15)35-3/h4-10,13H,11-12,27H2,1-3H3,(H,33,34)(H2,26,30,31)/b28-13+,32-19+.
What are the key properties of 3-[6-[[[(2E)-2-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-3-methylbutanoic acid?
3-[6-[[[(2E)-2-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-3-methylbutanoic acid has a molecular weight of 479.52 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[[(2E)-2-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-3-methylbutanoic acid is sourced from PubChem (CID 156666517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).