1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2,3-dihydroxypropan-1-one

C24H25BrFN7O3 — CID 70216294

About 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2,3-dihydroxypropan-1-one

1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2,3-dihydroxypropan-1-one (PubChem CID 70216294) has the molecular formula C24H25BrFN7O3 and a molecular weight of 558.41 g/mol. Its IUPAC name is 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2,3-dihydroxypropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2,3-dihydroxypropan-1-one
• PubChem CID: 70216294
• Molecular Formula: C24H25BrFN7O3
• Molecular Weight: 558.41 g/mol
• Exact Mass: 557.12
• IUPAC Name: 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2,3-dihydroxypropan-1-one
• SMILES: Nc1c(Br)c(CNC2CCN(C(=O)C(O)CO)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn12
• InChI: InChI=1S/C24H25BrFN7O3/c25-21-19(11-28-16-3-5-32(6-4-16)24(36)20(35)12-34)31-23-17(10-30-33(23)22(21)27)14-7-13-8-15(26)1-2-18(13)29-9-14/h1-2,7-10,16,20,28,34-35H,3-6,11-12,27H2
• InChIKey: GREXIBHNXLWCSE-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 141.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.41
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2,3-dihydroxypropan-1-one?

The IUPAC name of 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2,3-dihydroxypropan-1-one (CID 70216294) is 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2,3-dihydroxypropan-1-one.

What is the SMILES notation for 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2,3-dihydroxypropan-1-one?

The canonical SMILES for 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2,3-dihydroxypropan-1-one is Nc1c(Br)c(CNC2CCN(C(=O)C(O)CO)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn12.

What is the InChIKey of 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2,3-dihydroxypropan-1-one?

The InChIKey is GREXIBHNXLWCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrFN7O3/c25-21-19(11-28-16-3-5-32(6-4-16)24(36)20(35)12-34)31-23-17(10-30-33(23)22(21)27)14-7-13-8-15(26)1-2-18(13)29-9-14/h1-2,7-10,16,20,28,34-35H,3-6,11-12,27H2.

What are the key properties of 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2,3-dihydroxypropan-1-one?

1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2,3-dihydroxypropan-1-one has a molecular weight of 558.41 g/mol, XLogP of 1.86, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2,3-dihydroxypropan-1-one is sourced from PubChem (CID 70216294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).