1-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-(2H-tetrazol-5-yl)ethanone;[3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;[3-[7-amino-6-methylsulfonyl-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[8-(2H-triazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C110H103BrN38O8S2 — CID 159572090

About 1-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-(2H-tetrazol-5-yl)ethanone;[3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;[3-[7-amino-6-methylsulfonyl-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[8-(2H-triazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-(2H-tetrazol-5-yl)ethanone;[3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;[3-[7-amino-6-methylsulfonyl-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[8-(2H-triazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 159572090) has the molecular formula C110H103BrN38O8S2 and a molecular weight of 2229.33 g/mol. Its IUPAC name is 1-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-(2H-tetrazol-5-yl)ethanone;[3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;[3-[7-amino-6-methylsulfonyl-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[8-(2H-triazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-(2H-tetrazol-5-yl)ethanone;[3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;[3-[7-amino-6-methylsulfonyl-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[8-(2H-triazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
• PubChem CID: 159572090
• Molecular Formula: C110H103BrN38O8S2
• Molecular Weight: 2229.33 g/mol
• Exact Mass: 2226.74
• IUPAC Name: 1-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-(2H-tetrazol-5-yl)ethanone;[3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;[3-[7-amino-6-methylsulfonyl-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[8-(2H-triazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
• SMILES: CC(=O)c1c(C2CC3CCC(C2)N3C(=O)Cc2nn[nH]n2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.CC(=O)c1c(C2CC3CCC(C2)N3C(=O)c2cn[nH]n2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.CS(=O)(=O)c1c(C2CC3CCC(C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4nccs4)nc3)cnn2c1N.Nc1c(Br)c(C2CC3CCC(C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
• InChI: InChI=1S/C29H28N10O2.C29H27N9O2.C27H24BrN9O.C25H24N10O3S2/c1-16(40)26-27(19-11-20-8-9-21(12-19)38(20)25(41)13-24-34-36-37-35-24)33-29-22(15-32-39(29)28(26)30)18-7-10-23(31-14-18)17-5-3-2-4-6-17;1-16(39)25-26(19-11-20-8-9-21(12-19)37(20)29(40)24-15-32-36-35-24)34-28-22(14-33-38(28)27(25)30)18-7-10-23(31-13-18)17-5-3-2-4-6-17;28-22-23(17-10-18-7-8-19(11-17)36(18)27(38)25-31-14-32-35-25)34-26-20(13-33-37(26)24(22)29)16-6-9-21(30-12-16)15-4-2-1-3-5-15;1-40(37,38)20-19(14-8-15-3-4-16(9-14)34(15)25(36)22-29-12-30-33-22)32-23-17(11-31-35(23)21(20)26)13-2-5-18(28-10-13)24-27-6-7-39-24/h2-7,10,14-15,19-21H,8-9,11-13,30H2,1H3,(H,34,35,36,37);2-7,10,13-15,19-21H,8-9,11-12,30H2,1H3,(H,32,35,36);1-6,9,12-14,17-19H,7-8,10-11,29H2,(H,31,32,35);2,5-7,10-12,14-16H,3-4,8-9,26H2,1H3,(H,29,30,33)
• InChIKey: MHYHAPSLUVKWAM-UHFFFAOYSA-N
• XLogP: 14.19
• TPSA: 617.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 39
• Rotatable Bonds: 20
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2229.33
LogP ≤ 5	14.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-(2H-tetrazol-5-yl)ethanone;[3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;[3-[7-amino-6-methylsulfonyl-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[8-(2H-triazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The IUPAC name of 1-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-(2H-tetrazol-5-yl)ethanone;[3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;[3-[7-amino-6-methylsulfonyl-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[8-(2H-triazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 159572090) is 1-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-(2H-tetrazol-5-yl)ethanone;[3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;[3-[7-amino-6-methylsulfonyl-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[8-(2H-triazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

What is the SMILES notation for 1-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-(2H-tetrazol-5-yl)ethanone;[3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;[3-[7-amino-6-methylsulfonyl-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[8-(2H-triazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The canonical SMILES for 1-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-(2H-tetrazol-5-yl)ethanone;[3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;[3-[7-amino-6-methylsulfonyl-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[8-(2H-triazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1c(C2CC3CCC(C2)N3C(=O)Cc2nn[nH]n2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.CC(=O)c1c(C2CC3CCC(C2)N3C(=O)c2cn[nH]n2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.CS(=O)(=O)c1c(C2CC3CCC(C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4nccs4)nc3)cnn2c1N.Nc1c(Br)c(C2CC3CCC(C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.

What is the InChIKey of 1-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-(2H-tetrazol-5-yl)ethanone;[3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;[3-[7-amino-6-methylsulfonyl-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[8-(2H-triazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The InChIKey is MHYHAPSLUVKWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N10O2.C29H27N9O2.C27H24BrN9O.C25H24N10O3S2/c1-16(40)26-27(19-11-20-8-9-21(12-19)38(20)25(41)13-24-34-36-37-35-24)33-29-22(15-32-39(29)28(26)30)18-7-10-23(31-14-18)17-5-3-2-4-6-17;1-16(39)25-26(19-11-20-8-9-21(12-19)37(20)29(40)24-15-32-36-35-24)34-28-22(14-33-38(28)27(25)30)18-7-10-23(31-13-18)17-5-3-2-4-6-17;28-22-23(17-10-18-7-8-19(11-17)36(18)27(38)25-31-14-32-35-25)34-26-20(13-33-37(26)24(22)29)16-6-9-21(30-12-16)15-4-2-1-3-5-15;1-40(37,38)20-19(14-8-15-3-4-16(9-14)34(15)25(36)22-29-12-30-33-22)32-23-17(11-31-35(23)21(20)26)13-2-5-18(28-10-13)24-27-6-7-39-24/h2-7,10,14-15,19-21H,8-9,11-13,30H2,1H3,(H,34,35,36,37);2-7,10,13-15,19-21H,8-9,11-12,30H2,1H3,(H,32,35,36);1-6,9,12-14,17-19H,7-8,10-11,29H2,(H,31,32,35);2,5-7,10-12,14-16H,3-4,8-9,26H2,1H3,(H,29,30,33).

What are the key properties of 1-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-(2H-tetrazol-5-yl)ethanone;[3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;[3-[7-amino-6-methylsulfonyl-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[8-(2H-triazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

1-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-(2H-tetrazol-5-yl)ethanone;[3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;[3-[7-amino-6-methylsulfonyl-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[8-(2H-triazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 2229.33 g/mol, XLogP of 14.19, 20 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-(2H-tetrazol-5-yl)ethanone;[3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;[3-[7-amino-6-methylsulfonyl-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[8-(2H-triazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 159572090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).