5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydrochloride

C63H87ClN14O8S4Si2 — CID 160600902

About 5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydrochloride

5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydrochloride (PubChem CID 160600902) has the molecular formula C63H87ClN14O8S4Si2 and a molecular weight of 1388.37 g/mol. Its IUPAC name is 5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydrochloride
• PubChem CID: 160600902
• Molecular Formula: C63H87ClN14O8S4Si2
• Molecular Weight: 1388.37 g/mol
• Exact Mass: 1386.49
• IUPAC Name: 5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydrochloride
• SMILES: Cc1cnc(-c2ccc(-c3cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c(S(C)(=O)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)nc34)cn2)s1.Cc1cnc(-c2ccc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5C[C@H]6CC[C@@H](C5)N6)nc34)cn2)s1.Cl
• InChI: InChI=1S/C40H61N7O6S2Si2.C23H25N7O2S2.ClH/c1-27-22-42-37(54-27)33-15-12-28(23-41-33)32-24-43-47-36(32)44-34(29-20-30-13-14-31(21-29)46(30)39(48)53-40(2,3)4)35(55(5,49)50)38(47)45(25-51-16-18-56(6,7)8)26-52-17-19-57(9,10)11;1-12-9-26-23(33-12)18-6-3-13(10-25-18)17-11-27-30-21(24)20(34(2,31)32)19(29-22(17)30)14-7-15-4-5-16(8-14)28-15;/h12,15,22-24,29-31H,13-14,16-21,25-26H2,1-11H3;3,6,9-11,14-16,28H,4-5,7-8,24H2,1-2H3;1H/t29?,30-,31+;14?,15-,16+
• InChIKey: XUANJDHQAFAAEA-BHGFWZGMSA-N
• XLogP: 12.33
• TPSA: 269.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1388.37
LogP ≤ 5	12.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydrochloride?

The IUPAC name of 5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydrochloride (CID 160600902) is 5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydrochloride.

What is the SMILES notation for 5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydrochloride?

The canonical SMILES for 5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydrochloride is Cc1cnc(-c2ccc(-c3cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c(S(C)(=O)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)nc34)cn2)s1.Cc1cnc(-c2ccc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5C[C@H]6CC[C@@H](C5)N6)nc34)cn2)s1.Cl.

What is the InChIKey of 5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydrochloride?

The InChIKey is XUANJDHQAFAAEA-BHGFWZGMSA-N. The full InChI is InChI=1S/C40H61N7O6S2Si2.C23H25N7O2S2.ClH/c1-27-22-42-37(54-27)33-15-12-28(23-41-33)32-24-43-47-36(32)44-34(29-20-30-13-14-31(21-29)46(30)39(48)53-40(2,3)4)35(55(5,49)50)38(47)45(25-51-16-18-56(6,7)8)26-52-17-19-57(9,10)11;1-12-9-26-23(33-12)18-6-3-13(10-25-18)17-11-27-30-21(24)20(34(2,31)32)19(29-22(17)30)14-7-15-4-5-16(8-14)28-15;/h12,15,22-24,29-31H,13-14,16-21,25-26H2,1-11H3;3,6,9-11,14-16,28H,4-5,7-8,24H2,1-2H3;1H/t29?,30-,31+;14?,15-,16+;.

What are the key properties of 5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydrochloride?

5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydrochloride has a molecular weight of 1388.37 g/mol, XLogP of 12.33, 19 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydrochloride is sourced from PubChem (CID 160600902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).