5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1H-pyridin-2-one;[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]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

C84H80Br2F2N22O6 — CID 157235529

About 5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1H-pyridin-2-one;[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]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

5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1H-pyridin-2-one;[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]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 157235529) has the molecular formula C84H80Br2F2N22O6 and a molecular weight of 1691.52 g/mol. Its IUPAC name is 5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1H-pyridin-2-one;[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]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: 5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1H-pyridin-2-one;[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]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: 157235529
• Molecular Formula: C84H80Br2F2N22O6
• Molecular Weight: 1691.52 g/mol
• Exact Mass: 1688.50
• IUPAC Name: 5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1H-pyridin-2-one;[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]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.O=c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)c[nH]1.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.C19H23BrN6O.C18H13BrFN5O/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;20-15-11-23-26-18(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;19-13-10-23-25-16(21-8-11-5-6-17(26)22-9-11)7-15(24-18(13)25)12-3-1-2-4-14(12)20/h5-15H,16H2,1-3H3;4-14H,15H2,1-3H3;3-4,7-9,11,14,16,22,27H,1-2,5-6,10,12H2,(H,24,25);1-7,9-10,21H,8H2,(H,22,26)/t;;14-,16-;/m..1./s1
• InChIKey: AUOYVGBQSZIUFG-OXDONDIBSA-N
• XLogP: 17.22
• TPSA: 312.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1691.52
LogP ≤ 5	17.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1H-pyridin-2-one;[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]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 5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1H-pyridin-2-one;[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]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 157235529) is 5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1H-pyridin-2-one;[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]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 5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1H-pyridin-2-one;[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]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 5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1H-pyridin-2-one;[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]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.O=c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)c[nH]1.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 5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1H-pyridin-2-one;[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]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 AUOYVGBQSZIUFG-OXDONDIBSA-N. The full InChI is InChI=1S/C24H22N6O2.C23H22FN5O2.C19H23BrN6O.C18H13BrFN5O/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;20-15-11-23-26-18(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;19-13-10-23-25-16(21-8-11-5-6-17(26)22-9-11)7-15(24-18(13)25)12-3-1-2-4-14(12)20/h5-15H,16H2,1-3H3;4-14H,15H2,1-3H3;3-4,7-9,11,14,16,22,27H,1-2,5-6,10,12H2,(H,24,25);1-7,9-10,21H,8H2,(H,22,26)/t;;14-,16-;/m..1./s1.

What are the key properties of 5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1H-pyridin-2-one;[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]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?

5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1H-pyridin-2-one;[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]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 1691.52 g/mol, XLogP of 17.22, 18 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1H-pyridin-2-one;[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]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 157235529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).