2-[1-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypiperidin-4-yl]acetic acid;2-[1-[7-amino-6-methyl-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypiperidin-4-yl]acetic acid;2-[1-[7-amino-6-methyl-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-4-yl]acetic acid;5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylpiperidine-2-carboxylic acid;6-bromo-3-(1-methylpyrrol-3-yl)-5-[4-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine

C92H112Br2N34O12S — CID 161389093

About 2-[1-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypiperidin-4-yl]acetic acid;2-[1-[7-amino-6-methyl-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypiperidin-4-yl]acetic acid;2-[1-[7-amino-6-methyl-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-4-yl]acetic acid;5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylpiperidine-2-carboxylic acid;6-bromo-3-(1-methylpyrrol-3-yl)-5-[4-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine

2-[1-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypiperidin-4-yl]acetic acid;2-[1-[7-amino-6-methyl-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypiperidin-4-yl]acetic acid;2-[1-[7-amino-6-methyl-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-4-yl]acetic acid;5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylpiperidine-2-carboxylic acid;6-bromo-3-(1-methylpyrrol-3-yl)-5-[4-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 161389093) has the molecular formula C92H112Br2N34O12S and a molecular weight of 2078.01 g/mol. Its IUPAC name is 2-[1-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypiperidin-4-yl]acetic acid;2-[1-[7-amino-6-methyl-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypiperidin-4-yl]acetic acid;2-[1-[7-amino-6-methyl-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-4-yl]acetic acid;5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylpiperidine-2-carboxylic acid;6-bromo-3-(1-methylpyrrol-3-yl)-5-[4-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 2-[1-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypiperidin-4-yl]acetic acid;2-[1-[7-amino-6-methyl-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypiperidin-4-yl]acetic acid;2-[1-[7-amino-6-methyl-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-4-yl]acetic acid;5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylpiperidine-2-carboxylic acid;6-bromo-3-(1-methylpyrrol-3-yl)-5-[4-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 161389093
• Molecular Formula: C92H112Br2N34O12S
• Molecular Weight: 2078.01 g/mol
• Exact Mass: 2074.73
• IUPAC Name: 2-[1-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypiperidin-4-yl]acetic acid;2-[1-[7-amino-6-methyl-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypiperidin-4-yl]acetic acid;2-[1-[7-amino-6-methyl-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-4-yl]acetic acid;5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylpiperidine-2-carboxylic acid;6-bromo-3-(1-methylpyrrol-3-yl)-5-[4-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: Cc1c(N2CCC(CC(=O)O)CC2)nc2c(-c3ccn(C)c3)cnn2c1N.Cc1c(N2CCC(O)(CC(=O)O)CC2)nc2c(-c3ccn(C)c3)cnn2c1N.Cn1ccc(-c2cnn3c(N)c(Br)c(N4CCC(Cc5nn[nH]n5)CC4)nc23)c1.Cn1ccc(-c2cnn3c(N)c(Br)c(N4CCC(O)(CC(=O)O)CC4)nc23)c1.Cn1ccc(-c2cnn3c(N)cc(C4CCC(C(=O)O)N(S(C)(=O)=O)C4)nc23)c1
• InChI: InChI=1S/C19H24N6O3.C19H24N6O2.C18H21BrN10.C18H21BrN6O3.C18H22N6O4S/c1-12-16(20)25-18(14(10-21-25)13-3-6-23(2)11-13)22-17(12)24-7-4-19(28,5-8-24)9-15(26)27;1-12-17(20)25-19(15(10-21-25)14-5-6-23(2)11-14)22-18(12)24-7-3-13(4-8-24)9-16(26)27;1-27-5-4-12(10-27)13-9-21-29-16(20)15(19)18(22-17(13)29)28-6-2-11(3-7-28)8-14-23-25-26-24-14;1-23-5-2-11(10-23)12-9-21-25-15(20)14(19)17(22-16(12)25)24-6-3-18(28,4-7-24)8-13(26)27;1-22-6-5-11(9-22)13-8-20-24-16(19)7-14(21-17(13)24)12-3-4-15(18(25)26)23(10-12)29(2,27)28/h3,6,10-11,28H,4-5,7-9,20H2,1-2H3,(H,26,27);5-6,10-11,13H,3-4,7-9,20H2,1-2H3,(H,26,27);4-5,9-11H,2-3,6-8,20H2,1H3,(H,23,24,25,26);2,5,9-10,28H,3-4,6-8,20H2,1H3,(H,26,27);5-9,12,15H,3-4,10,19H2,1-2H3,(H,25,26)
• InChIKey: VSSYOUCNLRXYEP-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 600.16 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 40
• Rotatable Bonds: 20
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2078.01
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of 2-[1-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypiperidin-4-yl]acetic acid;2-[1-[7-amino-6-methyl-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypiperidin-4-yl]acetic acid;2-[1-[7-amino-6-methyl-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-4-yl]acetic acid;5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylpiperidine-2-carboxylic acid;6-bromo-3-(1-methylpyrrol-3-yl)-5-[4-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 2-[1-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypiperidin-4-yl]acetic acid;2-[1-[7-amino-6-methyl-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypiperidin-4-yl]acetic acid;2-[1-[7-amino-6-methyl-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-4-yl]acetic acid;5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylpiperidine-2-carboxylic acid;6-bromo-3-(1-methylpyrrol-3-yl)-5-[4-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 161389093) is 2-[1-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypiperidin-4-yl]acetic acid;2-[1-[7-amino-6-methyl-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypiperidin-4-yl]acetic acid;2-[1-[7-amino-6-methyl-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-4-yl]acetic acid;5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylpiperidine-2-carboxylic acid;6-bromo-3-(1-methylpyrrol-3-yl)-5-[4-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 2-[1-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypiperidin-4-yl]acetic acid;2-[1-[7-amino-6-methyl-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypiperidin-4-yl]acetic acid;2-[1-[7-amino-6-methyl-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-4-yl]acetic acid;5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylpiperidine-2-carboxylic acid;6-bromo-3-(1-methylpyrrol-3-yl)-5-[4-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 2-[1-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypiperidin-4-yl]acetic acid;2-[1-[7-amino-6-methyl-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypiperidin-4-yl]acetic acid;2-[1-[7-amino-6-methyl-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-4-yl]acetic acid;5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylpiperidine-2-carboxylic acid;6-bromo-3-(1-methylpyrrol-3-yl)-5-[4-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine is Cc1c(N2CCC(CC(=O)O)CC2)nc2c(-c3ccn(C)c3)cnn2c1N.Cc1c(N2CCC(O)(CC(=O)O)CC2)nc2c(-c3ccn(C)c3)cnn2c1N.Cn1ccc(-c2cnn3c(N)c(Br)c(N4CCC(Cc5nn[nH]n5)CC4)nc23)c1.Cn1ccc(-c2cnn3c(N)c(Br)c(N4CCC(O)(CC(=O)O)CC4)nc23)c1.Cn1ccc(-c2cnn3c(N)cc(C4CCC(C(=O)O)N(S(C)(=O)=O)C4)nc23)c1.

What is the InChIKey of 2-[1-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypiperidin-4-yl]acetic acid;2-[1-[7-amino-6-methyl-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypiperidin-4-yl]acetic acid;2-[1-[7-amino-6-methyl-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-4-yl]acetic acid;5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylpiperidine-2-carboxylic acid;6-bromo-3-(1-methylpyrrol-3-yl)-5-[4-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is VSSYOUCNLRXYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3.C19H24N6O2.C18H21BrN10.C18H21BrN6O3.C18H22N6O4S/c1-12-16(20)25-18(14(10-21-25)13-3-6-23(2)11-13)22-17(12)24-7-4-19(28,5-8-24)9-15(26)27;1-12-17(20)25-19(15(10-21-25)14-5-6-23(2)11-14)22-18(12)24-7-3-13(4-8-24)9-16(26)27;1-27-5-4-12(10-27)13-9-21-29-16(20)15(19)18(22-17(13)29)28-6-2-11(3-7-28)8-14-23-25-26-24-14;1-23-5-2-11(10-23)12-9-21-25-15(20)14(19)17(22-16(12)25)24-6-3-18(28,4-7-24)8-13(26)27;1-22-6-5-11(9-22)13-8-20-24-16(19)7-14(21-17(13)24)12-3-4-15(18(25)26)23(10-12)29(2,27)28/h3,6,10-11,28H,4-5,7-9,20H2,1-2H3,(H,26,27);5-6,10-11,13H,3-4,7-9,20H2,1-2H3,(H,26,27);4-5,9-11H,2-3,6-8,20H2,1H3,(H,23,24,25,26);2,5,9-10,28H,3-4,6-8,20H2,1H3,(H,26,27);5-9,12,15H,3-4,10,19H2,1-2H3,(H,25,26).

What are the key properties of 2-[1-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypiperidin-4-yl]acetic acid;2-[1-[7-amino-6-methyl-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypiperidin-4-yl]acetic acid;2-[1-[7-amino-6-methyl-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-4-yl]acetic acid;5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylpiperidine-2-carboxylic acid;6-bromo-3-(1-methylpyrrol-3-yl)-5-[4-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine?

2-[1-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypiperidin-4-yl]acetic acid;2-[1-[7-amino-6-methyl-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypiperidin-4-yl]acetic acid;2-[1-[7-amino-6-methyl-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-4-yl]acetic acid;5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylpiperidine-2-carboxylic acid;6-bromo-3-(1-methylpyrrol-3-yl)-5-[4-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 2078.01 g/mol, XLogP of 8.59, 20 rotatable bonds, 12 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypiperidin-4-yl]acetic acid;2-[1-[7-amino-6-methyl-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypiperidin-4-yl]acetic acid;2-[1-[7-amino-6-methyl-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-4-yl]acetic acid;5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylpiperidine-2-carboxylic acid;6-bromo-3-(1-methylpyrrol-3-yl)-5-[4-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 161389093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).