(2S)-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-hydroxypropan-1-one;1-[3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropan-1-one;(2R)-1-[3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one;1-[3-[7-amino-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone

C109H111N27O11S2 — CID 159789397

About (2S)-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-hydroxypropan-1-one;1-[3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropan-1-one;(2R)-1-[3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one;1-[3-[7-amino-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone

(2S)-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-hydroxypropan-1-one;1-[3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropan-1-one;(2R)-1-[3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one;1-[3-[7-amino-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (PubChem CID 159789397) has the molecular formula C109H111N27O11S2 and a molecular weight of 2039.40 g/mol. Its IUPAC name is (2S)-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-hydroxypropan-1-one;1-[3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropan-1-one;(2R)-1-[3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one;1-[3-[7-amino-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: (2S)-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-hydroxypropan-1-one;1-[3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropan-1-one;(2R)-1-[3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one;1-[3-[7-amino-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
• PubChem CID: 159789397
• Molecular Formula: C109H111N27O11S2
• Molecular Weight: 2039.40 g/mol
• Exact Mass: 2037.84
• IUPAC Name: (2S)-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-hydroxypropan-1-one;1-[3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropan-1-one;(2R)-1-[3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one;1-[3-[7-amino-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
• SMILES: CC(=O)c1c(C2CC3CCC(C2)N3C(=O)C(C)(C)O)nc2c(-c3ccc(-c4nccs4)nc3)cnn2c1N.CC(=O)c1c(C2CC3CCC(C2)N3C(=O)[C@@H](C)O)nc2c(-c3ccc(-c4nccs4)nc3)cnn2c1N.CC(=O)c1c(C2CC3CCC(C2)N3C(=O)[C@H](C)O)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.[C-]#[N+]c1c(C2CC3CCC(C2)N3C(=O)CO)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
• InChI: InChI=1S/C29H30N6O3.C27H29N7O3S.C27H25N7O2.C26H27N7O3S/c1-16(36)25-26(20-12-21-9-10-22(13-20)34(21)29(38)17(2)37)33-28-23(15-32-35(28)27(25)30)19-8-11-24(31-14-19)18-6-4-3-5-7-18;1-14(35)21-22(16-10-17-5-6-18(11-16)33(17)26(36)27(2,3)37)32-24-19(13-31-34(24)23(21)28)15-4-7-20(30-12-15)25-29-8-9-38-25;1-29-25-24(18-11-19-8-9-20(12-18)33(19)23(36)15-35)32-27-21(14-31-34(27)26(25)28)17-7-10-22(30-13-17)16-5-3-2-4-6-16;1-13(34)21-22(16-9-17-4-5-18(10-16)32(17)26(36)14(2)35)31-24-19(12-30-33(24)23(21)27)15-3-6-20(29-11-15)25-28-7-8-37-25/h3-8,11,14-15,17,20-22,37H,9-10,12-13,30H2,1-2H3;4,7-9,12-13,16-18,37H,5-6,10-11,28H2,1-3H3;2-7,10,13-14,18-20,35H,8-9,11-12,15,28H2;3,6-8,11-12,14,16-18,35H,4-5,9-10,27H2,1-2H3/t17-,20?,21?,22?;;;14-,16?,17?,18?/m0..1/s1
• InChIKey: NIJBPLKNSWYYKX-BSSCYOBLSA-N
• XLogP: 14.71
• TPSA: 519.91 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 19
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2039.40
LogP ≤ 5	14.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-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-hydroxypropan-1-one;1-[3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropan-1-one;(2R)-1-[3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one;1-[3-[7-amino-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?

The IUPAC name of (2S)-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-hydroxypropan-1-one;1-[3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropan-1-one;(2R)-1-[3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one;1-[3-[7-amino-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (CID 159789397) is (2S)-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-hydroxypropan-1-one;1-[3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropan-1-one;(2R)-1-[3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one;1-[3-[7-amino-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone.

What is the SMILES notation for (2S)-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-hydroxypropan-1-one;1-[3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropan-1-one;(2R)-1-[3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one;1-[3-[7-amino-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?

The canonical SMILES for (2S)-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-hydroxypropan-1-one;1-[3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropan-1-one;(2R)-1-[3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one;1-[3-[7-amino-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone is CC(=O)c1c(C2CC3CCC(C2)N3C(=O)C(C)(C)O)nc2c(-c3ccc(-c4nccs4)nc3)cnn2c1N.CC(=O)c1c(C2CC3CCC(C2)N3C(=O)[C@@H](C)O)nc2c(-c3ccc(-c4nccs4)nc3)cnn2c1N.CC(=O)c1c(C2CC3CCC(C2)N3C(=O)[C@H](C)O)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.[C-]#[N+]c1c(C2CC3CCC(C2)N3C(=O)CO)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.

What is the InChIKey of (2S)-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-hydroxypropan-1-one;1-[3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropan-1-one;(2R)-1-[3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one;1-[3-[7-amino-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?

The InChIKey is NIJBPLKNSWYYKX-BSSCYOBLSA-N. The full InChI is InChI=1S/C29H30N6O3.C27H29N7O3S.C27H25N7O2.C26H27N7O3S/c1-16(36)25-26(20-12-21-9-10-22(13-20)34(21)29(38)17(2)37)33-28-23(15-32-35(28)27(25)30)19-8-11-24(31-14-19)18-6-4-3-5-7-18;1-14(35)21-22(16-10-17-5-6-18(11-16)33(17)26(36)27(2,3)37)32-24-19(13-31-34(24)23(21)28)15-4-7-20(30-12-15)25-29-8-9-38-25;1-29-25-24(18-11-19-8-9-20(12-18)33(19)23(36)15-35)32-27-21(14-31-34(27)26(25)28)17-7-10-22(30-13-17)16-5-3-2-4-6-16;1-13(34)21-22(16-9-17-4-5-18(10-16)32(17)26(36)14(2)35)31-24-19(12-30-33(24)23(21)27)15-3-6-20(29-11-15)25-28-7-8-37-25/h3-8,11,14-15,17,20-22,37H,9-10,12-13,30H2,1-2H3;4,7-9,12-13,16-18,37H,5-6,10-11,28H2,1-3H3;2-7,10,13-14,18-20,35H,8-9,11-12,15,28H2;3,6-8,11-12,14,16-18,35H,4-5,9-10,27H2,1-2H3/t17-,20?,21?,22?;;;14-,16?,17?,18?/m0..1/s1.

What are the key properties of (2S)-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-hydroxypropan-1-one;1-[3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropan-1-one;(2R)-1-[3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one;1-[3-[7-amino-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?

(2S)-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-hydroxypropan-1-one;1-[3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropan-1-one;(2R)-1-[3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one;1-[3-[7-amino-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone has a molecular weight of 2039.40 g/mol, XLogP of 14.71, 19 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-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-hydroxypropan-1-one;1-[3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropan-1-one;(2R)-1-[3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one;1-[3-[7-amino-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone is sourced from PubChem (CID 159789397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).