1-[4-[7-amino-6-bromo-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one

C25H24BrFN6O2 — CID 77453902

IUPAC1-[4-[7-amino-6-bromo-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one
SMILESCC(O)C(=O)N1CCC(c2nc3c(-c4ccc(-c5ccccc5F)nc4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C25H24BrFN6O2/c1-14(34)25(35)32-10-8-15(9-11-32)22-21(26)23(28)33-24(31-22)18(13-30-33)16-6-7-20(29-12-16)17-4-2-3-5-19(17)27/h2-7,12-15,34H,8-11,28H2,1H3
InChIKeyMADLOALYGCWNKK-UHFFFAOYSA-N
MW539.41 g/mol
LogP4.03
Rot. Bonds4

About 1-[4-[7-amino-6-bromo-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one

1-[4-[7-amino-6-bromo-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one (PubChem CID 77453902) has the molecular formula C25H24BrFN6O2 and a molecular weight of 539.41 g/mol. Its IUPAC name is 1-[4-[7-amino-6-bromo-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[4-[7-amino-6-bromo-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one
PubChem CID77453902
Molecular FormulaC25H24BrFN6O2
Molecular Weight539.41 g/mol
Exact Mass538.11
IUPAC Name1-[4-[7-amino-6-bromo-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one
SMILESCC(O)C(=O)N1CCC(c2nc3c(-c4ccc(-c5ccccc5F)nc4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C25H24BrFN6O2/c1-14(34)25(35)32-10-8-15(9-11-32)22-21(26)23(28)33-24(31-22)18(13-30-33)16-6-7-20(29-12-16)17-4-2-3-5-19(17)27/h2-7,12-15,34H,8-11,28H2,1H3
InChIKeyMADLOALYGCWNKK-UHFFFAOYSA-N
XLogP4.03
TPSA109.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.41
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[7-amino-6-bromo-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one with MolForge

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Related Compounds

5-[5-amino-2-[(R)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
CID 156821421
5-[5-Amino-2-[(3-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
CID 156821433
5-[5-amino-7-(4-fluorophenyl)-2-[(R)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
CID 156821341
US10759793, Example 36
CID 124125676
US10759793, Example 25
CID 124125689
US10759793, Example 86
CID 124125723
US10759793, Example 22
CID 124125731
US10759793, Example 81
CID 124125742
US10759793, Example 24
CID 124125804
US10759793, Example 34
CID 124125855
US10759793, Example 80
CID 124125898
US10759793, Example 62
CID 124125905

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-amino-6-bromo-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one?
The IUPAC name of 1-[4-[7-amino-6-bromo-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one (CID 77453902) is 1-[4-[7-amino-6-bromo-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for 1-[4-[7-amino-6-bromo-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one?
The canonical SMILES for 1-[4-[7-amino-6-bromo-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one is CC(O)C(=O)N1CCC(c2nc3c(-c4ccc(-c5ccccc5F)nc4)cnn3c(N)c2Br)CC1.
What is the InChIKey of 1-[4-[7-amino-6-bromo-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one?
The InChIKey is MADLOALYGCWNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrFN6O2/c1-14(34)25(35)32-10-8-15(9-11-32)22-21(26)23(28)33-24(31-22)18(13-30-33)16-6-7-20(29-12-16)17-4-2-3-5-19(17)27/h2-7,12-15,34H,8-11,28H2,1H3.
What are the key properties of 1-[4-[7-amino-6-bromo-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one?
1-[4-[7-amino-6-bromo-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 539.41 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-amino-6-bromo-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 77453902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).