tert-butyl 4-[6-(hydroxycarbamoyl)-2-[4-(2-pyridin-3-ylethynyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxylate

C27H28N6O4 — CID 87562788

IUPACtert-butyl 4-[6-(hydroxycarbamoyl)-2-[4-(2-pyridin-3-ylethynyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(C(=O)NO)nc(-c3ccc(C#Cc4cccnc4)cc3)n2)CC1
InChIInChI=1S/C27H28N6O4/c1-27(2,3)37-26(35)33-15-13-32(14-16-33)23-17-22(25(34)31-36)29-24(30-23)21-10-8-19(9-11-21)6-7-20-5-4-12-28-18-20/h4-5,8-12,17-18,36H,13-16H2,1-3H3,(H,31,34)
InChIKeyXYZKKKJYAACJFC-UHFFFAOYSA-N
MW500.56 g/mol
LogP3.11
Rot. Bonds3

About tert-butyl 4-[6-(hydroxycarbamoyl)-2-[4-(2-pyridin-3-ylethynyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-(hydroxycarbamoyl)-2-[4-(2-pyridin-3-ylethynyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 87562788) has the molecular formula C27H28N6O4 and a molecular weight of 500.56 g/mol. Its IUPAC name is tert-butyl 4-[6-(hydroxycarbamoyl)-2-[4-(2-pyridin-3-ylethynyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(hydroxycarbamoyl)-2-[4-(2-pyridin-3-ylethynyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID87562788
Molecular FormulaC27H28N6O4
Molecular Weight500.56 g/mol
Exact Mass500.22
IUPAC Nametert-butyl 4-[6-(hydroxycarbamoyl)-2-[4-(2-pyridin-3-ylethynyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(C(=O)NO)nc(-c3ccc(C#Cc4cccnc4)cc3)n2)CC1
InChIInChI=1S/C27H28N6O4/c1-27(2,3)37-26(35)33-15-13-32(14-16-33)23-17-22(25(34)31-36)29-24(30-23)21-10-8-19(9-11-21)6-7-20-5-4-12-28-18-20/h4-5,8-12,17-18,36H,13-16H2,1-3H3,(H,31,34)
InChIKeyXYZKKKJYAACJFC-UHFFFAOYSA-N
XLogP3.11
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[6-(hydroxycarbamoyl)-2-[4-(2-pyridin-3-ylethynyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

N-hydroxy-2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide
CID 89034642
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373
N-hydroxy-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-2-carboxamide
CID 87563576
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-[3-[[2-(4-methylsulfanylphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 70830372
methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridine-4-carboxylate
CID 68757085
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
6-(4-methylpiperazin-1-yl)-2-pyridin-3-ylpyrimidine-4-carboxylic acid
CID 82170284
3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylic acid
CID 68795716
ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate
CID 67459692
tert-butyl 4-(2-cyano-6-phenylpyrimidin-4-yl)piperazine-1-carboxylate
CID 58878050
tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 122624197

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(hydroxycarbamoyl)-2-[4-(2-pyridin-3-ylethynyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(hydroxycarbamoyl)-2-[4-(2-pyridin-3-ylethynyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxylate (CID 87562788) is tert-butyl 4-[6-(hydroxycarbamoyl)-2-[4-(2-pyridin-3-ylethynyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(hydroxycarbamoyl)-2-[4-(2-pyridin-3-ylethynyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(hydroxycarbamoyl)-2-[4-(2-pyridin-3-ylethynyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(C(=O)NO)nc(-c3ccc(C#Cc4cccnc4)cc3)n2)CC1.
What is the InChIKey of tert-butyl 4-[6-(hydroxycarbamoyl)-2-[4-(2-pyridin-3-ylethynyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is XYZKKKJYAACJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4/c1-27(2,3)37-26(35)33-15-13-32(14-16-33)23-17-22(25(34)31-36)29-24(30-23)21-10-8-19(9-11-21)6-7-20-5-4-12-28-18-20/h4-5,8-12,17-18,36H,13-16H2,1-3H3,(H,31,34).
What are the key properties of tert-butyl 4-[6-(hydroxycarbamoyl)-2-[4-(2-pyridin-3-ylethynyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-(hydroxycarbamoyl)-2-[4-(2-pyridin-3-ylethynyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 500.56 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(hydroxycarbamoyl)-2-[4-(2-pyridin-3-ylethynyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 87562788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).