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

C26H26BrFN6O — CID 70806487

IUPAC1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-fluoro-2-phenylpropan-1-one
SMILESO=C(C(CF)c1ccccc1)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1
InChIInChI=1S/C26H26BrFN6O/c27-22-17-31-34-24(30-16-18-5-4-10-29-15-18)13-23(32-25(22)34)20-8-11-33(12-9-20)26(35)21(14-28)19-6-2-1-3-7-19/h1-7,10,13,15,17,20-21,30H,8-9,11-12,14,16H2
InChIKeyBQSBUZWZGRKITH-UHFFFAOYSA-N
MW537.44 g/mol
LogP4.96
Rot. Bonds7

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

1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-fluoro-2-phenylpropan-1-one (PubChem CID 70806487) has the molecular formula C26H26BrFN6O and a molecular weight of 537.44 g/mol. Its IUPAC name is 1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-fluoro-2-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-fluoro-2-phenylpropan-1-one
PubChem CID70806487
Molecular FormulaC26H26BrFN6O
Molecular Weight537.44 g/mol
Exact Mass536.13
IUPAC Name1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-fluoro-2-phenylpropan-1-one
SMILESO=C(C(CF)c1ccccc1)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1
InChIInChI=1S/C26H26BrFN6O/c27-22-17-31-34-24(30-16-18-5-4-10-29-15-18)13-23(32-25(22)34)20-8-11-33(12-9-20)26(35)21(14-28)19-6-2-1-3-7-19/h1-7,10,13,15,17,20-21,30H,8-9,11-12,14,16H2
InChIKeyBQSBUZWZGRKITH-UHFFFAOYSA-N
XLogP4.96
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.44
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-fluoro-2-phenylpropan-1-one?
The IUPAC name of 1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-fluoro-2-phenylpropan-1-one (CID 70806487) is 1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-fluoro-2-phenylpropan-1-one.
What is the SMILES notation for 1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-fluoro-2-phenylpropan-1-one?
The canonical SMILES for 1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-fluoro-2-phenylpropan-1-one is O=C(C(CF)c1ccccc1)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1.
What is the InChIKey of 1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-fluoro-2-phenylpropan-1-one?
The InChIKey is BQSBUZWZGRKITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrFN6O/c27-22-17-31-34-24(30-16-18-5-4-10-29-15-18)13-23(32-25(22)34)20-8-11-33(12-9-20)26(35)21(14-28)19-6-2-1-3-7-19/h1-7,10,13,15,17,20-21,30H,8-9,11-12,14,16H2.
What are the key properties of 1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-fluoro-2-phenylpropan-1-one?
1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-fluoro-2-phenylpropan-1-one has a molecular weight of 537.44 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-fluoro-2-phenylpropan-1-one is sourced from PubChem (CID 70806487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).