1-[(1S)-1-[6-[[[(2E)-2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]ethyl]azetidine-3-carboxylic acid

C25H25N9O2 — CID 156666527

IUPAC1-[(1S)-1-[6-[[[(2E)-2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]ethyl]azetidine-3-carboxylic acid
SMILESC[C@@H](c1cccc(C/N=C/C(=N\N)c2cc(-c3cccc(C#N)c3)nc(N)n2)n1)N1CC(C(=O)O)C1
InChIInChI=1S/C25H25N9O2/c1-15(34-13-18(14-34)24(35)36)20-7-3-6-19(30-20)11-29-12-23(33-28)22-9-21(31-25(27)32-22)17-5-2-4-16(8-17)10-26/h2-9,12,15,18H,11,13-14,28H2,1H3,(H,35,36)(H2,27,31,32)/b29-12+,33-23+/t15-/m0/s1
InChIKeyMMPGDLLOXLUFSD-VCRKLQELSA-N
MW483.54 g/mol
LogP2.00
Rot. Bonds8

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

1-[(1S)-1-[6-[[[(2E)-2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]ethyl]azetidine-3-carboxylic acid (PubChem CID 156666527) has the molecular formula C25H25N9O2 and a molecular weight of 483.54 g/mol. Its IUPAC name is 1-[(1S)-1-[6-[[[(2E)-2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]ethyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1S)-1-[6-[[[(2E)-2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]ethyl]azetidine-3-carboxylic acid
PubChem CID156666527
Molecular FormulaC25H25N9O2
Molecular Weight483.54 g/mol
Exact Mass483.21
IUPAC Name1-[(1S)-1-[6-[[[(2E)-2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]ethyl]azetidine-3-carboxylic acid
SMILESC[C@@H](c1cccc(C/N=C/C(=N\N)c2cc(-c3cccc(C#N)c3)nc(N)n2)n1)N1CC(C(=O)O)C1
InChIInChI=1S/C25H25N9O2/c1-15(34-13-18(14-34)24(35)36)20-7-3-6-19(30-20)11-29-12-23(33-28)22-9-21(31-25(27)32-22)17-5-2-4-16(8-17)10-26/h2-9,12,15,18H,11,13-14,28H2,1H3,(H,35,36)(H2,27,31,32)/b29-12+,33-23+/t15-/m0/s1
InChIKeyMMPGDLLOXLUFSD-VCRKLQELSA-N
XLogP2.00
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 ≤ 52.00
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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Related Compounds

1-[1-[6-[[[(2E)-2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]ethyl]piperidine-4-carboxylic acid
CID 156666576
3-[2-amino-6-[2-[(6-propan-2-yl-2-pyridinyl)methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile
CID 174111712
1-[[6-[[[2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
CID 174111727
(3R)-1-[1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]ethyl]piperidine-3-carboxylic acid
CID 135260582
2-[3-[[[2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]-2-hydroxyacetic acid
CID 174111496
N-[4-(3-cyanophenyl)-6-[2-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-phenoxyacetamide
CID 174112123
3-[2-(dimethylamino)-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile
CID 162455457
2-[4-[6-[[[2-[6-(3-cyanophenyl)-2-[[(2R)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]piperidin-1-yl]acetic acid
CID 159918553
3-[6-[[[(2E)-2-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]butanoic acid
CID 156666525
3-[2-amino-6-[1-[[6-[(1S)-1-piperidin-1-ylethyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;carbon dioxide
CID 159775376
4-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]-6-(3-methylsulfonylphenyl)pyrimidin-2-amine
CID 174111618
4-[2-[(6-tert-butyl-2-pyridinyl)methylimino]ethanehydrazonoyl]-6-(3-fluorophenyl)pyrimidin-2-amine
CID 157055805

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[6-[[[(2E)-2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]ethyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(1S)-1-[6-[[[(2E)-2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]ethyl]azetidine-3-carboxylic acid (CID 156666527) is 1-[(1S)-1-[6-[[[(2E)-2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]ethyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1S)-1-[6-[[[(2E)-2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]ethyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(1S)-1-[6-[[[(2E)-2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]ethyl]azetidine-3-carboxylic acid is C[C@@H](c1cccc(C/N=C/C(=N\N)c2cc(-c3cccc(C#N)c3)nc(N)n2)n1)N1CC(C(=O)O)C1.
What is the InChIKey of 1-[(1S)-1-[6-[[[(2E)-2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]ethyl]azetidine-3-carboxylic acid?
The InChIKey is MMPGDLLOXLUFSD-VCRKLQELSA-N. The full InChI is InChI=1S/C25H25N9O2/c1-15(34-13-18(14-34)24(35)36)20-7-3-6-19(30-20)11-29-12-23(33-28)22-9-21(31-25(27)32-22)17-5-2-4-16(8-17)10-26/h2-9,12,15,18H,11,13-14,28H2,1H3,(H,35,36)(H2,27,31,32)/b29-12+,33-23+/t15-/m0/s1.
What are the key properties of 1-[(1S)-1-[6-[[[(2E)-2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]ethyl]azetidine-3-carboxylic acid?
1-[(1S)-1-[6-[[[(2E)-2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]ethyl]azetidine-3-carboxylic acid has a molecular weight of 483.54 g/mol, XLogP of 2.00, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[6-[[[(2E)-2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]ethyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 156666527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).