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

C25H27BrFN7O2 — CID 70218659

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

(3R)-1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-3-hydroxybutan-1-one (PubChem CID 70218659) has the molecular formula C25H27BrFN7O2 and a molecular weight of 556.44 g/mol. Its IUPAC name is (3R)-1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-3-hydroxybutan-1-one.

Molecular Properties

• Compound Name: (3R)-1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-3-hydroxybutan-1-one
• PubChem CID: 70218659
• Molecular Formula: C25H27BrFN7O2
• Molecular Weight: 556.44 g/mol
• Exact Mass: 555.14
• IUPAC Name: (3R)-1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-3-hydroxybutan-1-one
• SMILES: C[C@@H](O)CC(=O)N1CCC(NCc2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c2Br)CC1
• InChI: InChI=1S/C25H27BrFN7O2/c1-14(35)8-22(36)33-6-4-18(5-7-33)29-13-21-23(26)24(28)34-25(32-21)19(12-31-34)16-9-15-10-17(27)2-3-20(15)30-11-16/h2-3,9-12,14,18,29,35H,4-8,13,28H2,1H3/t14-/m1/s1
• InChIKey: NYGRYQYPSNBNCH-CQSZACIVSA-N
• XLogP: 3.28
• TPSA: 121.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.44
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3R)-1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-3-hydroxybutan-1-one (CID 70218659) is (3R)-1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-3-hydroxybutan-1-one.

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

The canonical SMILES for (3R)-1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-3-hydroxybutan-1-one is C[C@@H](O)CC(=O)N1CCC(NCc2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c2Br)CC1.

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

The InChIKey is NYGRYQYPSNBNCH-CQSZACIVSA-N. The full InChI is InChI=1S/C25H27BrFN7O2/c1-14(35)8-22(36)33-6-4-18(5-7-33)29-13-21-23(26)24(28)34-25(32-21)19(12-31-34)16-9-15-10-17(27)2-3-20(15)30-11-16/h2-3,9-12,14,18,29,35H,4-8,13,28H2,1H3/t14-/m1/s1.

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

(3R)-1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-3-hydroxybutan-1-one has a molecular weight of 556.44 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[4-[[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-3-hydroxybutan-1-one is sourced from PubChem (CID 70218659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).