1-acetyl-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylic acid;2-[1-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-4-yl]acetic acid;2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-hydroxypiperidin-4-yl]acetic acid;5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-methylsulfonylpiperidine-2-carboxylic acid;5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxamide

C106H104Br5N31O13S — CID 162168625

About 1-acetyl-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylic acid;2-[1-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-4-yl]acetic acid;2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-hydroxypiperidin-4-yl]acetic acid;5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-methylsulfonylpiperidine-2-carboxylic acid;5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxamide

1-acetyl-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylic acid;2-[1-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-4-yl]acetic acid;2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-hydroxypiperidin-4-yl]acetic acid;5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-methylsulfonylpiperidine-2-carboxylic acid;5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxamide (PubChem CID 162168625) has the molecular formula C106H104Br5N31O13S and a molecular weight of 2451.79 g/mol. Its IUPAC name is 1-acetyl-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylic acid;2-[1-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-4-yl]acetic acid;2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-hydroxypiperidin-4-yl]acetic acid;5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-methylsulfonylpiperidine-2-carboxylic acid;5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-acetyl-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylic acid;2-[1-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-4-yl]acetic acid;2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-hydroxypiperidin-4-yl]acetic acid;5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-methylsulfonylpiperidine-2-carboxylic acid;5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxamide
• PubChem CID: 162168625
• Molecular Formula: C106H104Br5N31O13S
• Molecular Weight: 2451.79 g/mol
• Exact Mass: 2445.41
• IUPAC Name: 1-acetyl-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylic acid;2-[1-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-4-yl]acetic acid;2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-hydroxypiperidin-4-yl]acetic acid;5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-methylsulfonylpiperidine-2-carboxylic acid;5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxamide
• SMILES: CC(=O)N1CC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CCC1C(=O)O.CS(=O)(=O)N1CC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CCC1C(=O)O.Cn1ccc(-c2cnn3c(N)c(Br)c(N4CCC(CC(=O)O)CC4)nc23)c1.NC(=O)C1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CN1.Nc1c(Br)c(N2CCC(O)(CC(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
• InChI: InChI=1S/C23H21BrN6O3.C22H21BrN6O4S.C22H21BrN6O3.C21H20BrN7O.C18H21BrN6O2/c1-12(31)29-11-14(6-7-18(29)23(32)33)20-19(24)21(25)30-22(28-20)16(10-27-30)15-8-13-4-2-3-5-17(13)26-9-15;1-34(32,33)28-11-13(6-7-17(28)22(30)31)19-18(23)20(24)29-21(27-19)15(10-26-29)14-8-12-4-2-3-5-16(12)25-9-14;23-18-19(24)29-20(27-21(18)28-7-5-22(32,6-8-28)10-17(30)31)15(12-26-29)14-9-13-3-1-2-4-16(13)25-11-14;22-17-18(12-5-6-16(20(24)30)26-8-12)28-21-14(10-27-29(21)19(17)23)13-7-11-3-1-2-4-15(11)25-9-13;1-23-5-4-12(10-23)13-9-21-25-16(20)15(19)18(22-17(13)25)24-6-2-11(3-7-24)8-14(26)27/h2-5,8-10,14,18H,6-7,11,25H2,1H3,(H,32,33);2-5,8-10,13,17H,6-7,11,24H2,1H3,(H,30,31);1-4,9,11-12,32H,5-8,10,24H2,(H,30,31);1-4,7,9-10,12,16,26H,5-6,8,23H2,(H2,24,30);4-5,9-11H,2-3,6-8,20H2,1H3,(H,26,27)
• InChIKey: ZNMFUBXMFLHZSF-UHFFFAOYSA-N
• XLogP: 14.83
• TPSA: 626.26 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 37
• Rotatable Bonds: 18
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2451.79
LogP ≤ 5	14.83
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylic acid;2-[1-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-4-yl]acetic acid;2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-hydroxypiperidin-4-yl]acetic acid;5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-methylsulfonylpiperidine-2-carboxylic acid;5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxamide?

The IUPAC name of 1-acetyl-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylic acid;2-[1-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-4-yl]acetic acid;2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-hydroxypiperidin-4-yl]acetic acid;5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-methylsulfonylpiperidine-2-carboxylic acid;5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxamide (CID 162168625) is 1-acetyl-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylic acid;2-[1-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-4-yl]acetic acid;2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-hydroxypiperidin-4-yl]acetic acid;5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-methylsulfonylpiperidine-2-carboxylic acid;5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxamide.

What is the SMILES notation for 1-acetyl-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylic acid;2-[1-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-4-yl]acetic acid;2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-hydroxypiperidin-4-yl]acetic acid;5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-methylsulfonylpiperidine-2-carboxylic acid;5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxamide?

The canonical SMILES for 1-acetyl-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylic acid;2-[1-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-4-yl]acetic acid;2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-hydroxypiperidin-4-yl]acetic acid;5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-methylsulfonylpiperidine-2-carboxylic acid;5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxamide is CC(=O)N1CC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CCC1C(=O)O.CS(=O)(=O)N1CC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CCC1C(=O)O.Cn1ccc(-c2cnn3c(N)c(Br)c(N4CCC(CC(=O)O)CC4)nc23)c1.NC(=O)C1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CN1.Nc1c(Br)c(N2CCC(O)(CC(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.

What is the InChIKey of 1-acetyl-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylic acid;2-[1-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-4-yl]acetic acid;2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-hydroxypiperidin-4-yl]acetic acid;5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-methylsulfonylpiperidine-2-carboxylic acid;5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxamide?

The InChIKey is ZNMFUBXMFLHZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN6O3.C22H21BrN6O4S.C22H21BrN6O3.C21H20BrN7O.C18H21BrN6O2/c1-12(31)29-11-14(6-7-18(29)23(32)33)20-19(24)21(25)30-22(28-20)16(10-27-30)15-8-13-4-2-3-5-17(13)26-9-15;1-34(32,33)28-11-13(6-7-17(28)22(30)31)19-18(23)20(24)29-21(27-19)15(10-26-29)14-8-12-4-2-3-5-16(12)25-9-14;23-18-19(24)29-20(27-21(18)28-7-5-22(32,6-8-28)10-17(30)31)15(12-26-29)14-9-13-3-1-2-4-16(13)25-11-14;22-17-18(12-5-6-16(20(24)30)26-8-12)28-21-14(10-27-29(21)19(17)23)13-7-11-3-1-2-4-15(11)25-9-13;1-23-5-4-12(10-23)13-9-21-25-16(20)15(19)18(22-17(13)25)24-6-2-11(3-7-24)8-14(26)27/h2-5,8-10,14,18H,6-7,11,25H2,1H3,(H,32,33);2-5,8-10,13,17H,6-7,11,24H2,1H3,(H,30,31);1-4,9,11-12,32H,5-8,10,24H2,(H,30,31);1-4,7,9-10,12,16,26H,5-6,8,23H2,(H2,24,30);4-5,9-11H,2-3,6-8,20H2,1H3,(H,26,27).

What are the key properties of 1-acetyl-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylic acid;2-[1-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-4-yl]acetic acid;2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-hydroxypiperidin-4-yl]acetic acid;5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-methylsulfonylpiperidine-2-carboxylic acid;5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxamide?

1-acetyl-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylic acid;2-[1-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-4-yl]acetic acid;2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-hydroxypiperidin-4-yl]acetic acid;5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-methylsulfonylpiperidine-2-carboxylic acid;5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxamide has a molecular weight of 2451.79 g/mol, XLogP of 14.83, 18 rotatable bonds, 12 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylic acid;2-[1-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-4-yl]acetic acid;2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-hydroxypiperidin-4-yl]acetic acid;5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-methylsulfonylpiperidine-2-carboxylic acid;5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxamide is sourced from PubChem (CID 162168625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).