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

C25H27BrFN7O3 — CID 70214550

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-dihydroxybutan-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-dihydroxybutan-1-one (PubChem CID 70214550) has the molecular formula C25H27BrFN7O3 and a molecular weight of 572.44 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-dihydroxybutan-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-dihydroxybutan-1-one
• PubChem CID: 70214550
• Molecular Formula: C25H27BrFN7O3
• Molecular Weight: 572.44 g/mol
• Exact Mass: 571.13
• 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-dihydroxybutan-1-one
• SMILES: CC(O)C(O)C(=O)N1CCC(NCc2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c2Br)CC1
• InChI: InChI=1S/C25H27BrFN7O3/c1-13(35)22(36)25(37)33-6-4-17(5-7-33)29-12-20-21(26)23(28)34-24(32-20)18(11-31-34)15-8-14-9-16(27)2-3-19(14)30-10-15/h2-3,8-11,13,17,22,29,35-36H,4-7,12,28H2,1H3
• InChIKey: AAEFZLGNQDOUJN-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 141.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.44
LogP ≤ 5	2.25
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-dihydroxybutan-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-dihydroxybutan-1-one (CID 70214550) 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-dihydroxybutan-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-dihydroxybutan-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-dihydroxybutan-1-one is CC(O)C(O)C(=O)N1CCC(NCc2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c2Br)CC1.

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-dihydroxybutan-1-one?

The InChIKey is AAEFZLGNQDOUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrFN7O3/c1-13(35)22(36)25(37)33-6-4-17(5-7-33)29-12-20-21(26)23(28)34-24(32-20)18(11-31-34)15-8-14-9-16(27)2-3-19(14)30-10-15/h2-3,8-11,13,17,22,29,35-36H,4-7,12,28H2,1H3.

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-dihydroxybutan-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-dihydroxybutan-1-one has a molecular weight of 572.44 g/mol, XLogP of 2.25, 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-dihydroxybutan-1-one is sourced from PubChem (CID 70214550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).