tert-butyl 3-[[4-(5-bromo-2-fluoro-3-pyridinyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C19H23BrFN5O2 — CID 135326938

IUPACtert-butyl 3-[[4-(5-bromo-2-fluoro-3-pyridinyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2nccc(-c3cc(Br)cnc3F)n2)C1
InChIInChI=1S/C19H23BrFN5O2/c1-19(2,3)28-18(27)26-8-4-5-13(11-26)24-17-22-7-6-15(25-17)14-9-12(20)10-23-16(14)21/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,22,24,25)
InChIKeyUSXJPKRYAIJJFK-UHFFFAOYSA-N
MW452.33 g/mol
LogP4.25
Rot. Bonds3

About tert-butyl 3-[[4-(5-bromo-2-fluoro-3-pyridinyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[[4-(5-bromo-2-fluoro-3-pyridinyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 135326938) has the molecular formula C19H23BrFN5O2 and a molecular weight of 452.33 g/mol. Its IUPAC name is tert-butyl 3-[[4-(5-bromo-2-fluoro-3-pyridinyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(5-bromo-2-fluoro-3-pyridinyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID135326938
Molecular FormulaC19H23BrFN5O2
Molecular Weight452.33 g/mol
Exact Mass451.10
IUPAC Nametert-butyl 3-[[4-(5-bromo-2-fluoro-3-pyridinyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2nccc(-c3cc(Br)cnc3F)n2)C1
InChIInChI=1S/C19H23BrFN5O2/c1-19(2,3)28-18(27)26-8-4-5-13(11-26)24-17-22-7-6-15(25-17)14-9-12(20)10-23-16(14)21/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,22,24,25)
InChIKeyUSXJPKRYAIJJFK-UHFFFAOYSA-N
XLogP4.25
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.33
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(5-bromo-2-fluoro-3-pyridinyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(5-bromo-2-fluoro-3-pyridinyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 135326938) is tert-butyl 3-[[4-(5-bromo-2-fluoro-3-pyridinyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(5-bromo-2-fluoro-3-pyridinyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(5-bromo-2-fluoro-3-pyridinyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Nc2nccc(-c3cc(Br)cnc3F)n2)C1.
What is the InChIKey of tert-butyl 3-[[4-(5-bromo-2-fluoro-3-pyridinyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is USXJPKRYAIJJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrFN5O2/c1-19(2,3)28-18(27)26-8-4-5-13(11-26)24-17-22-7-6-15(25-17)14-9-12(20)10-23-16(14)21/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,22,24,25).
What are the key properties of tert-butyl 3-[[4-(5-bromo-2-fluoro-3-pyridinyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[4-(5-bromo-2-fluoro-3-pyridinyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 452.33 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(5-bromo-2-fluoro-3-pyridinyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 135326938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).