(E)-1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one

C26H25BrN6O — CID 21065440

IUPAC(E)-1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1
InChIInChI=1S/C26H25BrN6O/c27-22-18-30-33-24(29-17-20-7-4-12-28-16-20)15-23(31-26(22)33)21-10-13-32(14-11-21)25(34)9-8-19-5-2-1-3-6-19/h1-9,12,15-16,18,21,29H,10-11,13-14,17H2/b9-8+
InChIKeyLGHDCJIUIRXDSR-CMDGGOBGSA-N
MW517.43 g/mol
LogP4.92
Rot. Bonds6

About (E)-1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 21065440) has the molecular formula C26H25BrN6O and a molecular weight of 517.43 g/mol. Its IUPAC name is (E)-1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID21065440
Molecular FormulaC26H25BrN6O
Molecular Weight517.43 g/mol
Exact Mass516.13
IUPAC Name(E)-1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1
InChIInChI=1S/C26H25BrN6O/c27-22-18-30-33-24(29-17-20-7-4-12-28-16-20)15-23(31-26(22)33)21-10-13-32(14-11-21)25(34)9-8-19-5-2-1-3-6-19/h1-9,12,15-16,18,21,29H,10-11,13-14,17H2/b9-8+
InChIKeyLGHDCJIUIRXDSR-CMDGGOBGSA-N
XLogP4.92
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.43
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one (CID 21065440) is (E)-1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1.
What is the InChIKey of (E)-1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is LGHDCJIUIRXDSR-CMDGGOBGSA-N. The full InChI is InChI=1S/C26H25BrN6O/c27-22-18-30-33-24(29-17-20-7-4-12-28-16-20)15-23(31-26(22)33)21-10-13-32(14-11-21)25(34)9-8-19-5-2-1-3-6-19/h1-9,12,15-16,18,21,29H,10-11,13-14,17H2/b9-8+.
What are the key properties of (E)-1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 517.43 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 21065440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).