(2R)-1-[5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-hydroxypropan-1-one;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[5-(1H-1,2,4-triazole-5-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[9-(1H-1,2,4-triazole-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C85H82N26O8 — CID 158306469

About (2R)-1-[5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-hydroxypropan-1-one;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[5-(1H-1,2,4-triazole-5-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[9-(1H-1,2,4-triazole-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

(2R)-1-[5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-hydroxypropan-1-one;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[5-(1H-1,2,4-triazole-5-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[9-(1H-1,2,4-triazole-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 158306469) has the molecular formula C85H82N26O8 and a molecular weight of 1595.76 g/mol. Its IUPAC name is (2R)-1-[5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-hydroxypropan-1-one;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[5-(1H-1,2,4-triazole-5-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[9-(1H-1,2,4-triazole-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: (2R)-1-[5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-hydroxypropan-1-one;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[5-(1H-1,2,4-triazole-5-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[9-(1H-1,2,4-triazole-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
• PubChem CID: 158306469
• Molecular Formula: C85H82N26O8
• Molecular Weight: 1595.76 g/mol
• Exact Mass: 1594.68
• IUPAC Name: (2R)-1-[5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-hydroxypropan-1-one;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[5-(1H-1,2,4-triazole-5-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[9-(1H-1,2,4-triazole-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
• SMILES: CC(=O)c1c(C2CC3COCC(C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.CC(=O)c1c(N2CC3CCC2CN3C(=O)[C@@H](C)O)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.CC(=O)c1c(N2CC3CCC2CN3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
• InChI: InChI=1S/C29H27N9O3.C28H26N10O2.C28H29N7O3/c1-16(39)24-25(19-9-20-13-41-14-21(10-19)37(20)29(40)27-32-15-33-36-27)35-28-22(12-34-38(28)26(24)30)18-7-8-23(31-11-18)17-5-3-2-4-6-17;1-16(39)23-24(29)38-26(21(12-33-38)18-7-10-22(30-11-18)17-5-3-2-4-6-17)34-27(23)36-13-20-9-8-19(36)14-37(20)28(40)25-31-15-32-35-25;1-16(36)24-25(29)35-26(22(13-31-35)19-8-11-23(30-12-19)18-6-4-3-5-7-18)32-27(24)33-14-21-10-9-20(33)15-34(21)28(38)17(2)37/h2-8,11-12,15,19-21H,9-10,13-14,30H2,1H3,(H,32,33,36);2-7,10-12,15,19-20H,8-9,13-14,29H2,1H3,(H,31,32,35);3-8,11-13,17,20-21,37H,9-10,14-15,29H2,1-2H3/t;;17-,20?,21?/m..1/s1
• InChIKey: GNDGSASVZIQBAM-LLJISQQTSA-N
• XLogP: 8.81
• TPSA: 438.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 15
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1595.76
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-hydroxypropan-1-one;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[5-(1H-1,2,4-triazole-5-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[9-(1H-1,2,4-triazole-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The IUPAC name of (2R)-1-[5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-hydroxypropan-1-one;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[5-(1H-1,2,4-triazole-5-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[9-(1H-1,2,4-triazole-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 158306469) is (2R)-1-[5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-hydroxypropan-1-one;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[5-(1H-1,2,4-triazole-5-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[9-(1H-1,2,4-triazole-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

What is the SMILES notation for (2R)-1-[5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-hydroxypropan-1-one;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[5-(1H-1,2,4-triazole-5-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[9-(1H-1,2,4-triazole-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The canonical SMILES for (2R)-1-[5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-hydroxypropan-1-one;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[5-(1H-1,2,4-triazole-5-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[9-(1H-1,2,4-triazole-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1c(C2CC3COCC(C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.CC(=O)c1c(N2CC3CCC2CN3C(=O)[C@@H](C)O)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.CC(=O)c1c(N2CC3CCC2CN3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.

What is the InChIKey of (2R)-1-[5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-hydroxypropan-1-one;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[5-(1H-1,2,4-triazole-5-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[9-(1H-1,2,4-triazole-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The InChIKey is GNDGSASVZIQBAM-LLJISQQTSA-N. The full InChI is InChI=1S/C29H27N9O3.C28H26N10O2.C28H29N7O3/c1-16(39)24-25(19-9-20-13-41-14-21(10-19)37(20)29(40)27-32-15-33-36-27)35-28-22(12-34-38(28)26(24)30)18-7-8-23(31-11-18)17-5-3-2-4-6-17;1-16(39)23-24(29)38-26(21(12-33-38)18-7-10-22(30-11-18)17-5-3-2-4-6-17)34-27(23)36-13-20-9-8-19(36)14-37(20)28(40)25-31-15-32-35-25;1-16(36)24-25(29)35-26(22(13-31-35)19-8-11-23(30-12-19)18-6-4-3-5-7-18)32-27(24)33-14-21-10-9-20(33)15-34(21)28(38)17(2)37/h2-8,11-12,15,19-21H,9-10,13-14,30H2,1H3,(H,32,33,36);2-7,10-12,15,19-20H,8-9,13-14,29H2,1H3,(H,31,32,35);3-8,11-13,17,20-21,37H,9-10,14-15,29H2,1-2H3/t;;17-,20?,21?/m..1/s1.

What are the key properties of (2R)-1-[5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-hydroxypropan-1-one;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[5-(1H-1,2,4-triazole-5-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[9-(1H-1,2,4-triazole-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

(2R)-1-[5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-hydroxypropan-1-one;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[5-(1H-1,2,4-triazole-5-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[9-(1H-1,2,4-triazole-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 1595.76 g/mol, XLogP of 8.81, 15 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-hydroxypropan-1-one;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[5-(1H-1,2,4-triazole-5-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[9-(1H-1,2,4-triazole-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 158306469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).