1-acetyl-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid;1-acetyl-5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid;4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;2-[4-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid

C101H108Br2N28O13S — CID 160921739

About 1-acetyl-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid;1-acetyl-5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid;4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;2-[4-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid

1-acetyl-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid;1-acetyl-5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid;4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;2-[4-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid (PubChem CID 160921739) has the molecular formula C101H108Br2N28O13S and a molecular weight of 2114.03 g/mol. Its IUPAC name is 1-acetyl-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid;1-acetyl-5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid;4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;2-[4-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-acetyl-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid;1-acetyl-5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid;4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;2-[4-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid
• PubChem CID: 160921739
• Molecular Formula: C101H108Br2N28O13S
• Molecular Weight: 2114.03 g/mol
• Exact Mass: 2110.67
• IUPAC Name: 1-acetyl-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid;1-acetyl-5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid;4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;2-[4-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid
• SMILES: CC(=O)N1CC(c2cc(N)n3ncc(-c4ccn(C)c4)c3n2)CCC1C(=O)O.CC(=O)N1CC(c2nc3c(-c4ccn(C)c4)cnn3c(N)c2Br)CCC1C(=O)O.Cn1ccc(-c2cnn3c(N)cc(C4CCC(C(=O)O)N(C(=O)c5cccs5)C4)nc23)c1.Cn1ccc(-c2cnn3c(N)cc(C4CCC(CC(=O)O)CC4)nc23)c1.Nc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
• InChI: InChI=1S/C22H20BrN5O2.C22H22N6O3S.C19H21BrN6O3.C19H22N6O3.C19H23N5O2/c23-18-19(12-5-7-13(8-6-12)22(29)30)27-21-16(11-26-28(21)20(18)24)15-9-14-3-1-2-4-17(14)25-10-15;1-26-7-6-13(11-26)15-10-24-28-19(23)9-16(25-20(15)28)14-4-5-17(22(30)31)27(12-14)21(29)18-3-2-8-32-18;1-10(27)25-9-12(3-4-14(25)19(28)29)16-15(20)17(21)26-18(23-16)13(7-22-26)11-5-6-24(2)8-11;1-11(26)24-10-13(3-4-16(24)19(27)28)15-7-17(20)25-18(22-15)14(8-21-25)12-5-6-23(2)9-12;1-23-7-6-14(11-23)15-10-21-24-17(20)9-16(22-19(15)24)13-4-2-12(3-5-13)8-18(25)26/h1-4,9-13H,5-8,24H2,(H,29,30);2-3,6-11,14,17H,4-5,12,23H2,1H3,(H,30,31);5-8,12,14H,3-4,9,21H2,1-2H3,(H,28,29);5-9,13,16H,3-4,10,20H2,1-2H3,(H,27,28);6-7,9-13H,2-5,8,20H2,1H3,(H,25,26)
• InChIKey: SSCWDSZCNWTWPL-UHFFFAOYSA-N
• XLogP: 14.32
• TPSA: 561.09 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 17
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2114.03
LogP ≤ 5	14.32
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

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

The IUPAC name of 1-acetyl-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid;1-acetyl-5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid;4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;2-[4-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid (CID 160921739) is 1-acetyl-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid;1-acetyl-5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid;4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;2-[4-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid.

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

The canonical SMILES for 1-acetyl-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid;1-acetyl-5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid;4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;2-[4-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid is CC(=O)N1CC(c2cc(N)n3ncc(-c4ccn(C)c4)c3n2)CCC1C(=O)O.CC(=O)N1CC(c2nc3c(-c4ccn(C)c4)cnn3c(N)c2Br)CCC1C(=O)O.Cn1ccc(-c2cnn3c(N)cc(C4CCC(C(=O)O)N(C(=O)c5cccs5)C4)nc23)c1.Cn1ccc(-c2cnn3c(N)cc(C4CCC(CC(=O)O)CC4)nc23)c1.Nc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.

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

The InChIKey is SSCWDSZCNWTWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O2.C22H22N6O3S.C19H21BrN6O3.C19H22N6O3.C19H23N5O2/c23-18-19(12-5-7-13(8-6-12)22(29)30)27-21-16(11-26-28(21)20(18)24)15-9-14-3-1-2-4-17(14)25-10-15;1-26-7-6-13(11-26)15-10-24-28-19(23)9-16(25-20(15)28)14-4-5-17(22(30)31)27(12-14)21(29)18-3-2-8-32-18;1-10(27)25-9-12(3-4-14(25)19(28)29)16-15(20)17(21)26-18(23-16)13(7-22-26)11-5-6-24(2)8-11;1-11(26)24-10-13(3-4-16(24)19(27)28)15-7-17(20)25-18(22-15)14(8-21-25)12-5-6-23(2)9-12;1-23-7-6-14(11-23)15-10-21-24-17(20)9-16(22-19(15)24)13-4-2-12(3-5-13)8-18(25)26/h1-4,9-13H,5-8,24H2,(H,29,30);2-3,6-11,14,17H,4-5,12,23H2,1H3,(H,30,31);5-8,12,14H,3-4,9,21H2,1-2H3,(H,28,29);5-9,13,16H,3-4,10,20H2,1-2H3,(H,27,28);6-7,9-13H,2-5,8,20H2,1H3,(H,25,26).

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

1-acetyl-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid;1-acetyl-5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid;4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;2-[4-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid has a molecular weight of 2114.03 g/mol, XLogP of 14.32, 17 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid;1-acetyl-5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid;4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;2-[4-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 160921739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).