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

C27H27BrN6O — CID 58781375

IUPAC(E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
SMILESC/C(=C\c1ccccc1)C(=O)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C27H27BrN6O/c1-19(13-20-7-3-2-4-8-20)27(35)33-12-6-10-22(18-33)24-14-25(30-16-21-9-5-11-29-15-21)34-26(32-24)23(28)17-31-34/h2-5,7-9,11,13-15,17,22,30H,6,10,12,16,18H2,1H3/b19-13+
InChIKeyCXKLNBDGAHEEDW-CPNJWEJPSA-N
MW531.46 g/mol
LogP5.31
Rot. Bonds6

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

(E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-phenylprop-2-en-1-one (PubChem CID 58781375) has the molecular formula C27H27BrN6O and a molecular weight of 531.46 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]-2-methyl-3-phenylprop-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]-2-methyl-3-phenylprop-2-en-1-one
PubChem CID58781375
Molecular FormulaC27H27BrN6O
Molecular Weight531.46 g/mol
Exact Mass530.14
IUPAC Name(E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
SMILESC/C(=C\c1ccccc1)C(=O)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C27H27BrN6O/c1-19(13-20-7-3-2-4-8-20)27(35)33-12-6-10-22(18-33)24-14-25(30-16-21-9-5-11-29-15-21)34-26(32-24)23(28)17-31-34/h2-5,7-9,11,13-15,17,22,30H,6,10,12,16,18H2,1H3/b19-13+
InChIKeyCXKLNBDGAHEEDW-CPNJWEJPSA-N
XLogP5.31
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.46
LogP ≤ 55.31
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-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-phenylprop-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]-2-methyl-3-phenylprop-2-en-1-one (CID 58781375) is (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-phenylprop-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]-2-methyl-3-phenylprop-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]-2-methyl-3-phenylprop-2-en-1-one is C/C(=C\c1ccccc1)C(=O)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]-2-methyl-3-phenylprop-2-en-1-one?
The InChIKey is CXKLNBDGAHEEDW-CPNJWEJPSA-N. The full InChI is InChI=1S/C27H27BrN6O/c1-19(13-20-7-3-2-4-8-20)27(35)33-12-6-10-22(18-33)24-14-25(30-16-21-9-5-11-29-15-21)34-26(32-24)23(28)17-31-34/h2-5,7-9,11,13-15,17,22,30H,6,10,12,16,18H2,1H3/b19-13+.
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]-2-methyl-3-phenylprop-2-en-1-one?
(E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-phenylprop-2-en-1-one has a molecular weight of 531.46 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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]-2-methyl-3-phenylprop-2-en-1-one is sourced from PubChem (CID 58781375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).