[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;tert-butyl N-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate;tert-butyl N-[5-(3-isocyanophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate

C103H111Br3FN29O7 — CID 158593077

About [(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;tert-butyl N-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate;tert-butyl N-[5-(3-isocyanophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate

[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;tert-butyl N-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate;tert-butyl N-[5-(3-isocyanophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate (PubChem CID 158593077) has the molecular formula C103H111Br3FN29O7 and a molecular weight of 2125.93 g/mol. Its IUPAC name is [(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;tert-butyl N-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate;tert-butyl N-[5-(3-isocyanophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

• Compound Name: [(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;tert-butyl N-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate;tert-butyl N-[5-(3-isocyanophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
• PubChem CID: 158593077
• Molecular Formula: C103H111Br3FN29O7
• Molecular Weight: 2125.93 g/mol
• Exact Mass: 2121.68
• IUPAC Name: [(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;tert-butyl N-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate;tert-butyl N-[5-(3-isocyanophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
• SMILES: CC(C)(C)OC(=O)N(Cc1cccnc1)c1cc(-c2ccc(F)cc2)nc2ccnn12.OCC1CCCCN1c1cc(NCc2cccnc2)n2ncc(Br)c2n1.OCCC1CCCCN1c1cc(NCc2cccnc2)n2ncc(Br)c2n1.OC[C@H]1CCCC[C@H]1Nc1cc(NCc2cccnc2)n2ncc(Br)c2n1.[C-]#[N+]c1cccc(-c2cc(N(Cc3cccnc3)C(=O)OC(C)(C)C)n3nccc3n2)c1
• InChI: InChI=1S/C24H22N6O2.C23H22FN5O2.2C19H23BrN6O.C18H21BrN6O/c1-24(2,3)32-23(31)29(16-17-7-6-11-26-15-17)22-14-20(28-21-10-12-27-30(21)22)18-8-5-9-19(13-18)25-4;1-23(2,3)31-22(30)28(15-16-5-4-11-25-14-16)21-13-19(17-6-8-18(24)9-7-17)27-20-10-12-26-29(20)21;20-16-13-23-26-17(22-12-14-4-3-7-21-11-14)10-18(24-19(16)26)25-8-2-1-5-15(25)6-9-27;20-15-11-23-26-18(22-10-13-4-3-7-21-9-13)8-17(25-19(15)26)24-16-6-2-1-5-14(16)12-27;19-15-11-22-25-16(21-10-13-4-3-6-20-9-13)8-17(23-18(15)25)24-7-2-1-5-14(24)12-26/h5-15H,16H2,1-3H3;4-14H,15H2,1-3H3;3-4,7,10-11,13,15,22,27H,1-2,5-6,8-9,12H2;3-4,7-9,11,14,16,22,27H,1-2,5-6,10,12H2,(H,24,25);3-4,6,8-9,11,14,21,26H,1-2,5,7,10,12H2/t;;;14-,16-;/m...1./s1
• InChIKey: HURKKRQLBUDFLO-UTBAQOQXSA-N
• XLogP: 19.71
• TPSA: 394.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 25
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2125.93
LogP ≤ 5	19.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;tert-butyl N-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate;tert-butyl N-[5-(3-isocyanophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate?

The IUPAC name of [(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;tert-butyl N-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate;tert-butyl N-[5-(3-isocyanophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate (CID 158593077) is [(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;tert-butyl N-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate;tert-butyl N-[5-(3-isocyanophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate.

What is the SMILES notation for [(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;tert-butyl N-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate;tert-butyl N-[5-(3-isocyanophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate?

The canonical SMILES for [(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;tert-butyl N-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate;tert-butyl N-[5-(3-isocyanophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate is CC(C)(C)OC(=O)N(Cc1cccnc1)c1cc(-c2ccc(F)cc2)nc2ccnn12.OCC1CCCCN1c1cc(NCc2cccnc2)n2ncc(Br)c2n1.OCCC1CCCCN1c1cc(NCc2cccnc2)n2ncc(Br)c2n1.OC[C@H]1CCCC[C@H]1Nc1cc(NCc2cccnc2)n2ncc(Br)c2n1.[C-]#[N+]c1cccc(-c2cc(N(Cc3cccnc3)C(=O)OC(C)(C)C)n3nccc3n2)c1.

What is the InChIKey of [(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;tert-butyl N-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate;tert-butyl N-[5-(3-isocyanophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate?

The InChIKey is HURKKRQLBUDFLO-UTBAQOQXSA-N. The full InChI is InChI=1S/C24H22N6O2.C23H22FN5O2.2C19H23BrN6O.C18H21BrN6O/c1-24(2,3)32-23(31)29(16-17-7-6-11-26-15-17)22-14-20(28-21-10-12-27-30(21)22)18-8-5-9-19(13-18)25-4;1-23(2,3)31-22(30)28(15-16-5-4-11-25-14-16)21-13-19(17-6-8-18(24)9-7-17)27-20-10-12-26-29(20)21;20-16-13-23-26-17(22-12-14-4-3-7-21-11-14)10-18(24-19(16)26)25-8-2-1-5-15(25)6-9-27;20-15-11-23-26-18(22-10-13-4-3-7-21-9-13)8-17(25-19(15)26)24-16-6-2-1-5-14(16)12-27;19-15-11-22-25-16(21-10-13-4-3-6-20-9-13)8-17(23-18(15)25)24-7-2-1-5-14(24)12-26/h5-15H,16H2,1-3H3;4-14H,15H2,1-3H3;3-4,7,10-11,13,15,22,27H,1-2,5-6,8-9,12H2;3-4,7-9,11,14,16,22,27H,1-2,5-6,10,12H2,(H,24,25);3-4,6,8-9,11,14,21,26H,1-2,5,7,10,12H2/t;;;14-,16-;/m...1./s1.

What are the key properties of [(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;tert-butyl N-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate;tert-butyl N-[5-(3-isocyanophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate?

[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;tert-butyl N-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate;tert-butyl N-[5-(3-isocyanophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 2125.93 g/mol, XLogP of 19.71, 25 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;tert-butyl N-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate;tert-butyl N-[5-(3-isocyanophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 158593077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).