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;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-(2-methoxyacetyl)piperidine-2-carboxylic acid;5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid

C99H112BrN29O15S — CID 160620291

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;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-(2-methoxyacetyl)piperidine-2-carboxylic 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;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-(2-methoxyacetyl)piperidine-2-carboxylic 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 160620291) has the molecular formula C99H112BrN29O15S and a molecular weight of 2060.14 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;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-(2-methoxyacetyl)piperidine-2-carboxylic 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;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-(2-methoxyacetyl)piperidine-2-carboxylic 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: 160620291
• Molecular Formula: C99H112BrN29O15S
• Molecular Weight: 2060.14 g/mol
• Exact Mass: 2057.78
• 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;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-(2-methoxyacetyl)piperidine-2-carboxylic 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.COCC(=O)N1CC(c2cc(N)n3ncc(-c4ccn(C)c4)c3n2)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
• InChI: InChI=1S/C22H22N6O3S.C20H24N6O4.C19H21BrN6O3.C19H22N6O3.C19H23N5O2/c1-26-7-6-13(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;1-24-6-5-12(9-24)14-8-22-26-17(21)7-15(23-19(14)26)13-3-4-16(20(28)29)25(10-13)18(27)11-30-2;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/h2-3,6-11,14,17H,4-5,12,23H2,1H3,(H,30,31);5-9,13,16H,3-4,10-11,21H2,1-2H3,(H,28,29);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: RGPRXMNOTZTEIG-UHFFFAOYSA-N
• XLogP: 10.79
• TPSA: 582.67 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 36
• Rotatable Bonds: 19
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2060.14
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	36

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;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-(2-methoxyacetyl)piperidine-2-carboxylic 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;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-(2-methoxyacetyl)piperidine-2-carboxylic 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 160620291) 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;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-(2-methoxyacetyl)piperidine-2-carboxylic 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;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-(2-methoxyacetyl)piperidine-2-carboxylic 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;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-(2-methoxyacetyl)piperidine-2-carboxylic 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.COCC(=O)N1CC(c2cc(N)n3ncc(-c4ccn(C)c4)c3n2)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.

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;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-(2-methoxyacetyl)piperidine-2-carboxylic 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 RGPRXMNOTZTEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S.C20H24N6O4.C19H21BrN6O3.C19H22N6O3.C19H23N5O2/c1-26-7-6-13(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;1-24-6-5-12(9-24)14-8-22-26-17(21)7-15(23-19(14)26)13-3-4-16(20(28)29)25(10-13)18(27)11-30-2;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/h2-3,6-11,14,17H,4-5,12,23H2,1H3,(H,30,31);5-9,13,16H,3-4,10-11,21H2,1-2H3,(H,28,29);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;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-(2-methoxyacetyl)piperidine-2-carboxylic 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;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-(2-methoxyacetyl)piperidine-2-carboxylic 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 2060.14 g/mol, XLogP of 10.79, 19 rotatable bonds, 10 hydrogen bond donors, and 36 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;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-(2-methoxyacetyl)piperidine-2-carboxylic 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 160620291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).