N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-amine;N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylphenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-ethyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C100H87Br4FN28O — CID 157052311

About N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-amine;N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylphenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-ethyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-amine;N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylphenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-ethyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 157052311) has the molecular formula C100H87Br4FN28O and a molecular weight of 2035.60 g/mol. Its IUPAC name is N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-amine;N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylphenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-ethyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-amine;N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylphenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-ethyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 157052311
• Molecular Formula: C100H87Br4FN28O
• Molecular Weight: 2035.60 g/mol
• Exact Mass: 2030.43
• IUPAC Name: N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-amine;N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylphenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-ethyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: Brc1cnn2c(NCc3ccc4nc[nH]c4c3)cc(C3CCCCC3)nc12.CCc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12.Cc1ccccc1-c1cc(NCc2ccc[n+]([O-])c2)n2ncc(Br)c2n1.Cn1cnc2cc(CNc3cc(-c4ccccc4)nc4c(Br)cnn34)ccc21.Fc1ccccc1-c1cc(NCc2ccc3nc[nH]c3c2)n2ncc(Br)c2n1
• InChI: InChI=1S/C21H17BrN6.C20H14BrFN6.C20H21BrN6.C20H19N5.C19H16BrN5O/c1-27-13-24-18-9-14(7-8-19(18)27)11-23-20-10-17(15-5-3-2-4-6-15)26-21-16(22)12-25-28(20)21;21-14-10-26-28-19(23-9-12-5-6-16-18(7-12)25-11-24-16)8-17(27-20(14)28)13-3-1-2-4-15(13)22;21-15-11-25-27-19(9-17(26-20(15)27)14-4-2-1-3-5-14)22-10-13-6-7-16-18(8-13)24-12-23-16;1-2-16-14-23-25-19(22-13-15-7-6-10-21-12-15)11-18(24-20(16)25)17-8-4-3-5-9-17;1-13-5-2-3-7-15(13)17-9-18(25-19(23-17)16(20)11-22-25)21-10-14-6-4-8-24(26)12-14/h2-10,12-13,23H,11H2,1H3;1-8,10-11,23H,9H2,(H,24,25);6-9,11-12,14,22H,1-5,10H2,(H,23,24);3-12,14,22H,2,13H2,1H3;2-9,11-12,21H,10H2,1H3
• InChIKey: AAIVVPQKFAQJGH-UHFFFAOYSA-N
• XLogP: 22.15
• TPSA: 326.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2035.60
LogP ≤ 5	22.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-amine;N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylphenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-ethyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-amine;N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylphenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-ethyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 157052311) is N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-amine;N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylphenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-ethyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-amine;N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylphenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-ethyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-amine;N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylphenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-ethyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is Brc1cnn2c(NCc3ccc4nc[nH]c4c3)cc(C3CCCCC3)nc12.CCc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12.Cc1ccccc1-c1cc(NCc2ccc[n+]([O-])c2)n2ncc(Br)c2n1.Cn1cnc2cc(CNc3cc(-c4ccccc4)nc4c(Br)cnn34)ccc21.Fc1ccccc1-c1cc(NCc2ccc3nc[nH]c3c2)n2ncc(Br)c2n1.

What is the InChIKey of N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-amine;N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylphenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-ethyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is AAIVVPQKFAQJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN6.C20H14BrFN6.C20H21BrN6.C20H19N5.C19H16BrN5O/c1-27-13-24-18-9-14(7-8-19(18)27)11-23-20-10-17(15-5-3-2-4-6-15)26-21-16(22)12-25-28(20)21;21-14-10-26-28-19(23-9-12-5-6-16-18(7-12)25-11-24-16)8-17(27-20(14)28)13-3-1-2-4-15(13)22;21-15-11-25-27-19(9-17(26-20(15)27)14-4-2-1-3-5-14)22-10-13-6-7-16-18(8-13)24-12-23-16;1-2-16-14-23-25-19(22-13-15-7-6-10-21-12-15)11-18(24-20(16)25)17-8-4-3-5-9-17;1-13-5-2-3-7-15(13)17-9-18(25-19(23-17)16(20)11-22-25)21-10-14-6-4-8-24(26)12-14/h2-10,12-13,23H,11H2,1H3;1-8,10-11,23H,9H2,(H,24,25);6-9,11-12,14,22H,1-5,10H2,(H,23,24);3-12,14,22H,2,13H2,1H3;2-9,11-12,21H,10H2,1H3.

What are the key properties of N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-amine;N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylphenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-ethyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?

N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-amine;N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylphenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-ethyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 2035.60 g/mol, XLogP of 22.15, 21 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-amine;N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylphenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-ethyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 157052311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).