3-bromo-5-(2-fluorophenyl)-N-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;N-[4-[[[3-bromo-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;2-[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane

C83H96Br4F2N23O3+ — CID 157466035

About 3-bromo-5-(2-fluorophenyl)-N-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;N-[4-[[[3-bromo-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;2-[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane

3-bromo-5-(2-fluorophenyl)-N-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;N-[4-[[[3-bromo-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;2-[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane (PubChem CID 157466035) has the molecular formula C83H96Br4F2N23O3+ and a molecular weight of 1821.45 g/mol. Its IUPAC name is 3-bromo-5-(2-fluorophenyl)-N-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;N-[4-[[[3-bromo-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;2-[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane.

Molecular Properties

• Compound Name: 3-bromo-5-(2-fluorophenyl)-N-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;N-[4-[[[3-bromo-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;2-[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane
• PubChem CID: 157466035
• Molecular Formula: C83H96Br4F2N23O3+
• Molecular Weight: 1821.45 g/mol
• Exact Mass: 1816.48
• IUPAC Name: 3-bromo-5-(2-fluorophenyl)-N-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;N-[4-[[[3-bromo-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;2-[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane
• SMILES: C.C.C.CN(C)CC(=O)Nc1ccc(CNc2cc(N3CCCC[C@H]3CCO)nc3c(Br)cnn23)cc1.C[n+]1cccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)c1.Fc1ccccc1-c1cc(NCc2cccnc2)n2ncc(Br)c2n1.OCCC1CCCCN1c1cc(NCc2cccnc2)n2ncc(Br)c2n1
• InChI: InChI=1S/C24H32BrN7O2.C19H16BrFN5.C19H23BrN6O.C18H13BrFN5.3CH4/c1-30(2)16-23(34)28-18-8-6-17(7-9-18)14-26-21-13-22(29-24-20(25)15-27-32(21)24)31-11-4-3-5-19(31)10-12-33;1-25-8-4-5-13(12-25)10-22-18-9-17(14-6-2-3-7-16(14)21)24-19-15(20)11-23-26(18)19;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;19-14-11-23-25-17(22-10-12-4-3-7-21-9-12)8-16(24-18(14)25)13-5-1-2-6-15(13)20;;;/h6-9,13,15,19,26,33H,3-5,10-12,14,16H2,1-2H3,(H,28,34);2-9,11-12,22H,10H2,1H3;3-4,7,10-11,13,15,22,27H,1-2,5-6,8-9,12H2;1-9,11,22H,10H2;3*1H4/q;+1;;;;;/t19-;;;;;;/m0....../s1
• InChIKey: WQIGAEUDWVCODA-LSHSUXQKSA-N
• XLogP: 16.53
• TPSA: 277.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1821.45
LogP ≤ 5	16.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-fluorophenyl)-N-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;N-[4-[[[3-bromo-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;2-[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane?

The IUPAC name of 3-bromo-5-(2-fluorophenyl)-N-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;N-[4-[[[3-bromo-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;2-[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane (CID 157466035) is 3-bromo-5-(2-fluorophenyl)-N-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;N-[4-[[[3-bromo-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;2-[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane.

What is the SMILES notation for 3-bromo-5-(2-fluorophenyl)-N-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;N-[4-[[[3-bromo-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;2-[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane?

The canonical SMILES for 3-bromo-5-(2-fluorophenyl)-N-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;N-[4-[[[3-bromo-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;2-[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane is C.C.C.CN(C)CC(=O)Nc1ccc(CNc2cc(N3CCCC[C@H]3CCO)nc3c(Br)cnn23)cc1.C[n+]1cccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)c1.Fc1ccccc1-c1cc(NCc2cccnc2)n2ncc(Br)c2n1.OCCC1CCCCN1c1cc(NCc2cccnc2)n2ncc(Br)c2n1.

What is the InChIKey of 3-bromo-5-(2-fluorophenyl)-N-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;N-[4-[[[3-bromo-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;2-[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane?

The InChIKey is WQIGAEUDWVCODA-LSHSUXQKSA-N. The full InChI is InChI=1S/C24H32BrN7O2.C19H16BrFN5.C19H23BrN6O.C18H13BrFN5.3CH4/c1-30(2)16-23(34)28-18-8-6-17(7-9-18)14-26-21-13-22(29-24-20(25)15-27-32(21)24)31-11-4-3-5-19(31)10-12-33;1-25-8-4-5-13(12-25)10-22-18-9-17(14-6-2-3-7-16(14)21)24-19-15(20)11-23-26(18)19;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;19-14-11-23-25-17(22-10-12-4-3-7-21-9-12)8-16(24-18(14)25)13-5-1-2-6-15(13)20;;;/h6-9,13,15,19,26,33H,3-5,10-12,14,16H2,1-2H3,(H,28,34);2-9,11-12,22H,10H2,1H3;3-4,7,10-11,13,15,22,27H,1-2,5-6,8-9,12H2;1-9,11,22H,10H2;3*1H4/q;+1;;;;;/t19-;;;;;;/m0....../s1.

What are the key properties of 3-bromo-5-(2-fluorophenyl)-N-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;N-[4-[[[3-bromo-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;2-[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane?

3-bromo-5-(2-fluorophenyl)-N-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;N-[4-[[[3-bromo-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;2-[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane has a molecular weight of 1821.45 g/mol, XLogP of 16.53, 23 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-(2-fluorophenyl)-N-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;N-[4-[[[3-bromo-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;2-[1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane is sourced from PubChem (CID 157466035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).