(E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C24H23BrN6OS — CID 21065359

IUPAC(E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C24H23BrN6OS/c25-20-15-28-31-22(27-14-17-4-1-9-26-13-17)12-21(29-24(20)31)18-5-2-10-30(16-18)23(32)8-7-19-6-3-11-33-19/h1,3-4,6-9,11-13,15,18,27H,2,5,10,14,16H2/b8-7+
InChIKeyHUFOEMFHVXHJKL-BQYQJAHWSA-N
MW523.46 g/mol
LogP4.98
Rot. Bonds6

About (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 21065359) has the molecular formula C24H23BrN6OS and a molecular weight of 523.46 g/mol. Its IUPAC name is (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID21065359
Molecular FormulaC24H23BrN6OS
Molecular Weight523.46 g/mol
Exact Mass522.08
IUPAC Name(E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C24H23BrN6OS/c25-20-15-28-31-22(27-14-17-4-1-9-26-13-17)12-21(29-24(20)31)18-5-2-10-30(16-18)23(32)8-7-19-6-3-11-33-19/h1,3-4,6-9,11-13,15,18,27H,2,5,10,14,16H2/b8-7+
InChIKeyHUFOEMFHVXHJKL-BQYQJAHWSA-N
XLogP4.98
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.46
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 21065359) is (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1.
What is the InChIKey of (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is HUFOEMFHVXHJKL-BQYQJAHWSA-N. The full InChI is InChI=1S/C24H23BrN6OS/c25-20-15-28-31-22(27-14-17-4-1-9-26-13-17)12-21(29-24(20)31)18-5-2-10-30(16-18)23(32)8-7-19-6-3-11-33-19/h1,3-4,6-9,11-13,15,18,27H,2,5,10,14,16H2/b8-7+.
What are the key properties of (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 523.46 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 21065359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).