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-5-(furan-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-2-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C72H59Br4FN22O3 — CID 159068552

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-5-(furan-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-2-yl)-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-5-(furan-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-2-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 159068552) has the molecular formula C72H59Br4FN22O3 and a molecular weight of 1619.03 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-5-(furan-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-2-yl)-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-5-(furan-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-2-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 159068552
• Molecular Formula: C72H59Br4FN22O3
• Molecular Weight: 1619.03 g/mol
• Exact Mass: 1614.19
• 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-5-(furan-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-2-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: Brc1cnn2c(NCc3ccc4nc[nH]c4c3)cc(C3CCCCC3)nc12.Brc1cnn2c(NCc3cccnc3)cc(-c3ccco3)nc12.Fc1ccccc1-c1cc(NCc2ccc3nc[nH]c3c2)n2ncc(Br)c2n1.[O-][n+]1cccc(CNc2cc(-c3ccco3)nc3c(Br)cnn23)c1
• InChI: InChI=1S/C20H14BrFN6.C20H21BrN6.C16H12BrN5O2.C16H12BrN5O/c21-14-10-26-28-19(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;17-12-9-19-22-15(18-8-11-3-1-5-21(23)10-11)7-13(20-16(12)22)14-4-2-6-24-14;17-12-10-20-22-15(19-9-11-3-1-5-18-8-11)7-13(21-16(12)22)14-4-2-6-23-14/h1-8,10-11,23H,9H2,(H,24,25);6-9,11-12,14,22H,1-5,10H2,(H,23,24);1-7,9-10,18H,8H2;1-8,10,19H,9H2
• InChIKey: JZIXAPKIFMIURZ-UHFFFAOYSA-N
• XLogP: 16.57
• TPSA: 292.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1619.03
LogP ≤ 5	16.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

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-5-(furan-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-2-yl)-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-5-(furan-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-2-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 159068552) 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-5-(furan-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-2-yl)-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-5-(furan-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-2-yl)-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-5-(furan-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-2-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is Brc1cnn2c(NCc3ccc4nc[nH]c4c3)cc(C3CCCCC3)nc12.Brc1cnn2c(NCc3cccnc3)cc(-c3ccco3)nc12.Fc1ccccc1-c1cc(NCc2ccc3nc[nH]c3c2)n2ncc(Br)c2n1.[O-][n+]1cccc(CNc2cc(-c3ccco3)nc3c(Br)cnn23)c1.

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-5-(furan-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-2-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is JZIXAPKIFMIURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrFN6.C20H21BrN6.C16H12BrN5O2.C16H12BrN5O/c21-14-10-26-28-19(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;17-12-9-19-22-15(18-8-11-3-1-5-21(23)10-11)7-13(20-16(12)22)14-4-2-6-24-14;17-12-10-20-22-15(19-9-11-3-1-5-18-8-11)7-13(21-16(12)22)14-4-2-6-23-14/h1-8,10-11,23H,9H2,(H,24,25);6-9,11-12,14,22H,1-5,10H2,(H,23,24);1-7,9-10,18H,8H2;1-8,10,19H,9H2.

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-5-(furan-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-2-yl)-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-5-(furan-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-2-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 1619.03 g/mol, XLogP of 16.57, 16 rotatable bonds, 6 hydrogen bond donors, and 22 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-5-(furan-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-2-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 159068552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).