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

C25H26N8O3 — CID 159522355

IUPAC3-[6-[[[2-[2-amino-6-(3-cyano-2-methoxyphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-3-methylbutanoic acid
SMILESCOc1c(C#N)cccc1-c1cc(C(/C=N/Cc2cccc(C(C)(C)CC(=O)O)n2)=NN)nc(N)n1
InChIInChI=1S/C25H26N8O3/c1-25(2,11-22(34)35)21-9-5-7-16(30-21)13-29-14-20(33-28)19-10-18(31-24(27)32-19)17-8-4-6-15(12-26)23(17)36-3/h4-10,14H,11,13,28H2,1-3H3,(H,34,35)(H2,27,31,32)/b29-14+,33-20?
InChIKeyVSJOFJPSMKROML-SMWSGTDQSA-N
MW486.54 g/mol
LogP2.69
Rot. Bonds9

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

3-[6-[[[2-[2-amino-6-(3-cyano-2-methoxyphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-3-methylbutanoic acid (PubChem CID 159522355) has the molecular formula C25H26N8O3 and a molecular weight of 486.54 g/mol. Its IUPAC name is 3-[6-[[[2-[2-amino-6-(3-cyano-2-methoxyphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[6-[[[2-[2-amino-6-(3-cyano-2-methoxyphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-3-methylbutanoic acid
PubChem CID159522355
Molecular FormulaC25H26N8O3
Molecular Weight486.54 g/mol
Exact Mass486.21
IUPAC Name3-[6-[[[2-[2-amino-6-(3-cyano-2-methoxyphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-3-methylbutanoic acid
SMILESCOc1c(C#N)cccc1-c1cc(C(/C=N/Cc2cccc(C(C)(C)CC(=O)O)n2)=NN)nc(N)n1
InChIInChI=1S/C25H26N8O3/c1-25(2,11-22(34)35)21-9-5-7-16(30-21)13-29-14-20(33-28)19-10-18(31-24(27)32-19)17-8-4-6-15(12-26)23(17)36-3/h4-10,14H,11,13,28H2,1-3H3,(H,34,35)(H2,27,31,32)/b29-14+,33-20?
InChIKeyVSJOFJPSMKROML-SMWSGTDQSA-N
XLogP2.69
TPSA185.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[[[2-[2-amino-6-(3-cyano-2-methoxyphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-3-methylbutanoic acid?
The IUPAC name of 3-[6-[[[2-[2-amino-6-(3-cyano-2-methoxyphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-3-methylbutanoic acid (CID 159522355) is 3-[6-[[[2-[2-amino-6-(3-cyano-2-methoxyphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[6-[[[2-[2-amino-6-(3-cyano-2-methoxyphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[6-[[[2-[2-amino-6-(3-cyano-2-methoxyphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-3-methylbutanoic acid is COc1c(C#N)cccc1-c1cc(C(/C=N/Cc2cccc(C(C)(C)CC(=O)O)n2)=NN)nc(N)n1.
What is the InChIKey of 3-[6-[[[2-[2-amino-6-(3-cyano-2-methoxyphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-3-methylbutanoic acid?
The InChIKey is VSJOFJPSMKROML-SMWSGTDQSA-N. The full InChI is InChI=1S/C25H26N8O3/c1-25(2,11-22(34)35)21-9-5-7-16(30-21)13-29-14-20(33-28)19-10-18(31-24(27)32-19)17-8-4-6-15(12-26)23(17)36-3/h4-10,14H,11,13,28H2,1-3H3,(H,34,35)(H2,27,31,32)/b29-14+,33-20?.
What are the key properties of 3-[6-[[[2-[2-amino-6-(3-cyano-2-methoxyphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-3-methylbutanoic acid?
3-[6-[[[2-[2-amino-6-(3-cyano-2-methoxyphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-3-methylbutanoic acid has a molecular weight of 486.54 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[[2-[2-amino-6-(3-cyano-2-methoxyphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-3-methylbutanoic acid is sourced from PubChem (CID 159522355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).