N-[4-[[[3-bromo-5-[(2S)-2-(hydroxymethyl)-3-methylbutyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;N-[4-[[[3-bromo-5-[(2R)-2-(hydroxymethyl)-3-methylbutyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;[(1R,2R)-2-[[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2R)-1-[3-bromo-7-[(1-methylpyrimidin-1-ium-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane

C88H122Br4N24O6+2 — CID 157304754

About N-[4-[[[3-bromo-5-[(2S)-2-(hydroxymethyl)-3-methylbutyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;N-[4-[[[3-bromo-5-[(2R)-2-(hydroxymethyl)-3-methylbutyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;[(1R,2R)-2-[[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2R)-1-[3-bromo-7-[(1-methylpyrimidin-1-ium-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane

N-[4-[[[3-bromo-5-[(2S)-2-(hydroxymethyl)-3-methylbutyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;N-[4-[[[3-bromo-5-[(2R)-2-(hydroxymethyl)-3-methylbutyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;[(1R,2R)-2-[[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2R)-1-[3-bromo-7-[(1-methylpyrimidin-1-ium-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane (PubChem CID 157304754) has the molecular formula C88H122Br4N24O6+2 and a molecular weight of 1931.72 g/mol. Its IUPAC name is N-[4-[[[3-bromo-5-[(2S)-2-(hydroxymethyl)-3-methylbutyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;N-[4-[[[3-bromo-5-[(2R)-2-(hydroxymethyl)-3-methylbutyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;[(1R,2R)-2-[[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2R)-1-[3-bromo-7-[(1-methylpyrimidin-1-ium-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane.

Molecular Properties

• Compound Name: N-[4-[[[3-bromo-5-[(2S)-2-(hydroxymethyl)-3-methylbutyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;N-[4-[[[3-bromo-5-[(2R)-2-(hydroxymethyl)-3-methylbutyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;[(1R,2R)-2-[[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2R)-1-[3-bromo-7-[(1-methylpyrimidin-1-ium-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane
• PubChem CID: 157304754
• Molecular Formula: C88H122Br4N24O6+2
• Molecular Weight: 1931.72 g/mol
• Exact Mass: 1926.67
• IUPAC Name: N-[4-[[[3-bromo-5-[(2S)-2-(hydroxymethyl)-3-methylbutyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;N-[4-[[[3-bromo-5-[(2R)-2-(hydroxymethyl)-3-methylbutyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;[(1R,2R)-2-[[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2R)-1-[3-bromo-7-[(1-methylpyrimidin-1-ium-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane
• SMILES: C.C.CC(C)[C@@H](CO)Cc1cc(NCc2ccc(NC(=O)CN(C)C)cc2)n2ncc(Br)c2n1.CC(C)[C@H](CO)Cc1cc(NCc2ccc(NC(=O)CN(C)C)cc2)n2ncc(Br)c2n1.C[n+]1cccc(CNc2cc(C[C@H]3CCCC[C@H]3CO)nc3c(Br)cnn23)c1.C[n+]1cncc(CNc2cc(N3CCCC[C@@H]3CCO)nc3c(Br)cnn23)c1
• InChI: InChI=1S/2C23H31BrN6O2.C21H27BrN5O.C19H25BrN7O.2CH4/c2*1-15(2)17(14-31)9-19-10-21(30-23(28-19)20(24)12-26-30)25-11-16-5-7-18(8-6-16)27-22(32)13-29(3)4;1-26-8-4-5-15(13-26)11-23-20-10-18(25-21-19(22)12-24-27(20)21)9-16-6-2-3-7-17(16)14-28;1-25-12-14(9-21-13-25)10-22-17-8-18(24-19-16(20)11-23-27(17)19)26-6-3-2-4-15(26)5-7-28;;/h2*5-8,10,12,15,17,25,31H,9,11,13-14H2,1-4H3,(H,27,32);4-5,8,10,12-13,16-17,23,28H,2-3,6-7,9,11,14H2,1H3;8-9,11-13,15,22,28H,2-7,10H2,1H3;2*1H4/q;;2*+1;;/t2*17-;16-,17+;15-;;/m1011../s1
• InChIKey: BCIBDOVFBKWVNE-NTWZGUSYSA-N
• XLogP: 13.43
• TPSA: 338.37 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 32
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1931.72
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[3-bromo-5-[(2S)-2-(hydroxymethyl)-3-methylbutyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;N-[4-[[[3-bromo-5-[(2R)-2-(hydroxymethyl)-3-methylbutyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;[(1R,2R)-2-[[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2R)-1-[3-bromo-7-[(1-methylpyrimidin-1-ium-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane?

The IUPAC name of N-[4-[[[3-bromo-5-[(2S)-2-(hydroxymethyl)-3-methylbutyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;N-[4-[[[3-bromo-5-[(2R)-2-(hydroxymethyl)-3-methylbutyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;[(1R,2R)-2-[[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2R)-1-[3-bromo-7-[(1-methylpyrimidin-1-ium-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane (CID 157304754) is N-[4-[[[3-bromo-5-[(2S)-2-(hydroxymethyl)-3-methylbutyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;N-[4-[[[3-bromo-5-[(2R)-2-(hydroxymethyl)-3-methylbutyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;[(1R,2R)-2-[[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2R)-1-[3-bromo-7-[(1-methylpyrimidin-1-ium-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane.

What is the SMILES notation for N-[4-[[[3-bromo-5-[(2S)-2-(hydroxymethyl)-3-methylbutyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;N-[4-[[[3-bromo-5-[(2R)-2-(hydroxymethyl)-3-methylbutyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;[(1R,2R)-2-[[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2R)-1-[3-bromo-7-[(1-methylpyrimidin-1-ium-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane?

The canonical SMILES for N-[4-[[[3-bromo-5-[(2S)-2-(hydroxymethyl)-3-methylbutyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;N-[4-[[[3-bromo-5-[(2R)-2-(hydroxymethyl)-3-methylbutyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;[(1R,2R)-2-[[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2R)-1-[3-bromo-7-[(1-methylpyrimidin-1-ium-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane is C.C.CC(C)[C@@H](CO)Cc1cc(NCc2ccc(NC(=O)CN(C)C)cc2)n2ncc(Br)c2n1.CC(C)[C@H](CO)Cc1cc(NCc2ccc(NC(=O)CN(C)C)cc2)n2ncc(Br)c2n1.C[n+]1cccc(CNc2cc(C[C@H]3CCCC[C@H]3CO)nc3c(Br)cnn23)c1.C[n+]1cncc(CNc2cc(N3CCCC[C@@H]3CCO)nc3c(Br)cnn23)c1.

What is the InChIKey of N-[4-[[[3-bromo-5-[(2S)-2-(hydroxymethyl)-3-methylbutyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;N-[4-[[[3-bromo-5-[(2R)-2-(hydroxymethyl)-3-methylbutyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;[(1R,2R)-2-[[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2R)-1-[3-bromo-7-[(1-methylpyrimidin-1-ium-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane?

The InChIKey is BCIBDOVFBKWVNE-NTWZGUSYSA-N. The full InChI is InChI=1S/2C23H31BrN6O2.C21H27BrN5O.C19H25BrN7O.2CH4/c2*1-15(2)17(14-31)9-19-10-21(30-23(28-19)20(24)12-26-30)25-11-16-5-7-18(8-6-16)27-22(32)13-29(3)4;1-26-8-4-5-15(13-26)11-23-20-10-18(25-21-19(22)12-24-27(20)21)9-16-6-2-3-7-17(16)14-28;1-25-12-14(9-21-13-25)10-22-17-8-18(24-19-16(20)11-23-27(17)19)26-6-3-2-4-15(26)5-7-28;;/h2*5-8,10,12,15,17,25,31H,9,11,13-14H2,1-4H3,(H,27,32);4-5,8,10,12-13,16-17,23,28H,2-3,6-7,9,11,14H2,1H3;8-9,11-13,15,22,28H,2-7,10H2,1H3;2*1H4/q;;2*+1;;/t2*17-;16-,17+;15-;;/m1011../s1.

What are the key properties of N-[4-[[[3-bromo-5-[(2S)-2-(hydroxymethyl)-3-methylbutyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;N-[4-[[[3-bromo-5-[(2R)-2-(hydroxymethyl)-3-methylbutyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;[(1R,2R)-2-[[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2R)-1-[3-bromo-7-[(1-methylpyrimidin-1-ium-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane?

N-[4-[[[3-bromo-5-[(2S)-2-(hydroxymethyl)-3-methylbutyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;N-[4-[[[3-bromo-5-[(2R)-2-(hydroxymethyl)-3-methylbutyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;[(1R,2R)-2-[[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2R)-1-[3-bromo-7-[(1-methylpyrimidin-1-ium-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane has a molecular weight of 1931.72 g/mol, XLogP of 13.43, 32 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[[3-bromo-5-[(2S)-2-(hydroxymethyl)-3-methylbutyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;N-[4-[[[3-bromo-5-[(2R)-2-(hydroxymethyl)-3-methylbutyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;[(1R,2R)-2-[[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2R)-1-[3-bromo-7-[(1-methylpyrimidin-1-ium-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane is sourced from PubChem (CID 157304754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).