1-[[6-[[[2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]methyl]pyrrolidine-3-carboxylic acid

C25H25N9O2 — CID 174111727

IUPAC1-[[6-[[[2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
SMILESN#Cc1cccc(-c2cc(C(/C=N/Cc3cccc(CN4CCC(C(=O)O)C4)n3)=NN)nc(N)n2)c1
InChIInChI=1S/C25H25N9O2/c26-11-16-3-1-4-17(9-16)21-10-22(32-25(27)31-21)23(33-28)13-29-12-19-5-2-6-20(30-19)15-34-8-7-18(14-34)24(35)36/h1-6,9-10,13,18H,7-8,12,14-15,28H2,(H,35,36)(H2,27,31,32)/b29-13+,33-23?
InChIKeyZOOGEEJFEBEIQV-WFYRXPQHSA-N
MW483.54 g/mol
LogP1.83
Rot. Bonds8

About 1-[[6-[[[2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]methyl]pyrrolidine-3-carboxylic acid

1-[[6-[[[2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 174111727) has the molecular formula C25H25N9O2 and a molecular weight of 483.54 g/mol. Its IUPAC name is 1-[[6-[[[2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[6-[[[2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID174111727
Molecular FormulaC25H25N9O2
Molecular Weight483.54 g/mol
Exact Mass483.21
IUPAC Name1-[[6-[[[2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
SMILESN#Cc1cccc(-c2cc(C(/C=N/Cc3cccc(CN4CCC(C(=O)O)C4)n3)=NN)nc(N)n2)c1
InChIInChI=1S/C25H25N9O2/c26-11-16-3-1-4-17(9-16)21-10-22(32-25(27)31-21)23(33-28)13-29-12-19-5-2-6-20(30-19)15-34-8-7-18(14-34)24(35)36/h1-6,9-10,13,18H,7-8,12,14-15,28H2,(H,35,36)(H2,27,31,32)/b29-13+,33-23?
InChIKeyZOOGEEJFEBEIQV-WFYRXPQHSA-N
XLogP1.83
TPSA179.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 51.83
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'}

Analyze 1-[[6-[[[2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[[[2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[6-[[[2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]methyl]pyrrolidine-3-carboxylic acid (CID 174111727) is 1-[[6-[[[2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[6-[[[2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[6-[[[2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]methyl]pyrrolidine-3-carboxylic acid is N#Cc1cccc(-c2cc(C(/C=N/Cc3cccc(CN4CCC(C(=O)O)C4)n3)=NN)nc(N)n2)c1.
What is the InChIKey of 1-[[6-[[[2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZOOGEEJFEBEIQV-WFYRXPQHSA-N. The full InChI is InChI=1S/C25H25N9O2/c26-11-16-3-1-4-17(9-16)21-10-22(32-25(27)31-21)23(33-28)13-29-12-19-5-2-6-20(30-19)15-34-8-7-18(14-34)24(35)36/h1-6,9-10,13,18H,7-8,12,14-15,28H2,(H,35,36)(H2,27,31,32)/b29-13+,33-23?.
What are the key properties of 1-[[6-[[[2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?
1-[[6-[[[2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 483.54 g/mol, XLogP of 1.83, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[[[2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 174111727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).