5-(2-bicyclo[2.2.1]heptanyl)-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylcyclohexyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylcyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;bis(3-bromo-5-(oxolan-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine)

C89H96Br5N25O3 — CID 158127765

About 5-(2-bicyclo[2.2.1]heptanyl)-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylcyclohexyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylcyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;bis(3-bromo-5-(oxolan-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine)

5-(2-bicyclo[2.2.1]heptanyl)-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylcyclohexyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylcyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;bis(3-bromo-5-(oxolan-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine) (PubChem CID 158127765) has the molecular formula C89H96Br5N25O3 and a molecular weight of 1963.44 g/mol. Its IUPAC name is 5-(2-bicyclo[2.2.1]heptanyl)-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylcyclohexyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylcyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;bis(3-bromo-5-(oxolan-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine).

Molecular Properties

• Compound Name: 5-(2-bicyclo[2.2.1]heptanyl)-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylcyclohexyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylcyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;bis(3-bromo-5-(oxolan-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine)
• PubChem CID: 158127765
• Molecular Formula: C89H96Br5N25O3
• Molecular Weight: 1963.44 g/mol
• Exact Mass: 1957.40
• IUPAC Name: 5-(2-bicyclo[2.2.1]heptanyl)-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylcyclohexyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylcyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;bis(3-bromo-5-(oxolan-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine)
• SMILES: Brc1cnn2c(NCc3cccnc3)cc(C3CC4CCC3C4)nc12.Brc1cnn2c(NCc3cccnc3)cc(C3CCOC3)nc12.Brc1cnn2c(NCc3cccnc3)cc(C3CCOC3)nc12.CC1CCCCC1c1cc(NCc2ccc[n+]([O-])c2)n2ncc(Br)c2n1.CC1CCCCC1c1cc(NCc2cccnc2)n2ncc(Br)c2n1
• InChI: InChI=1S/C19H22BrN5O.C19H20BrN5.C19H22BrN5.2C16H16BrN5O/c1-13-5-2-3-7-15(13)17-9-18(25-19(23-17)16(20)11-22-25)21-10-14-6-4-8-24(26)12-14;20-16-11-23-25-18(22-10-13-2-1-5-21-9-13)8-17(24-19(16)25)15-7-12-3-4-14(15)6-12;1-13-5-2-3-7-15(13)17-9-18(22-11-14-6-4-8-21-10-14)25-19(24-17)16(20)12-23-25;2*17-13-9-20-22-15(19-8-11-2-1-4-18-7-11)6-14(21-16(13)22)12-3-5-23-10-12/h4,6,8-9,11-13,15,21H,2-3,5,7,10H2,1H3;1-2,5,8-9,11-12,14-15,22H,3-4,6-7,10H2;4,6,8-10,12-13,15,22H,2-3,5,7,11H2,1H3;2*1-2,4,6-7,9,12,19H,3,5,8,10H2
• InChIKey: FSJYKKFELVCVJT-UHFFFAOYSA-N
• XLogP: 19.23
• TPSA: 308.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 20
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1963.44
LogP ≤ 5	19.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

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 5-(2-bicyclo[2.2.1]heptanyl)-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylcyclohexyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylcyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;bis(3-bromo-5-(oxolan-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine)?

The IUPAC name of 5-(2-bicyclo[2.2.1]heptanyl)-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylcyclohexyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylcyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;bis(3-bromo-5-(oxolan-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine) (CID 158127765) is 5-(2-bicyclo[2.2.1]heptanyl)-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylcyclohexyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylcyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;bis(3-bromo-5-(oxolan-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine).

What is the SMILES notation for 5-(2-bicyclo[2.2.1]heptanyl)-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylcyclohexyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylcyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;bis(3-bromo-5-(oxolan-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine)?

The canonical SMILES for 5-(2-bicyclo[2.2.1]heptanyl)-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylcyclohexyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylcyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;bis(3-bromo-5-(oxolan-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine) is Brc1cnn2c(NCc3cccnc3)cc(C3CC4CCC3C4)nc12.Brc1cnn2c(NCc3cccnc3)cc(C3CCOC3)nc12.Brc1cnn2c(NCc3cccnc3)cc(C3CCOC3)nc12.CC1CCCCC1c1cc(NCc2ccc[n+]([O-])c2)n2ncc(Br)c2n1.CC1CCCCC1c1cc(NCc2cccnc2)n2ncc(Br)c2n1.

What is the InChIKey of 5-(2-bicyclo[2.2.1]heptanyl)-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylcyclohexyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylcyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;bis(3-bromo-5-(oxolan-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine)?

The InChIKey is FSJYKKFELVCVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5O.C19H20BrN5.C19H22BrN5.2C16H16BrN5O/c1-13-5-2-3-7-15(13)17-9-18(25-19(23-17)16(20)11-22-25)21-10-14-6-4-8-24(26)12-14;20-16-11-23-25-18(22-10-13-2-1-5-21-9-13)8-17(24-19(16)25)15-7-12-3-4-14(15)6-12;1-13-5-2-3-7-15(13)17-9-18(22-11-14-6-4-8-21-10-14)25-19(24-17)16(20)12-23-25;2*17-13-9-20-22-15(19-8-11-2-1-4-18-7-11)6-14(21-16(13)22)12-3-5-23-10-12/h4,6,8-9,11-13,15,21H,2-3,5,7,10H2,1H3;1-2,5,8-9,11-12,14-15,22H,3-4,6-7,10H2;4,6,8-10,12-13,15,22H,2-3,5,7,11H2,1H3;2*1-2,4,6-7,9,12,19H,3,5,8,10H2.

What are the key properties of 5-(2-bicyclo[2.2.1]heptanyl)-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylcyclohexyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylcyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;bis(3-bromo-5-(oxolan-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine)?

5-(2-bicyclo[2.2.1]heptanyl)-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylcyclohexyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylcyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;bis(3-bromo-5-(oxolan-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine) has a molecular weight of 1963.44 g/mol, XLogP of 19.23, 20 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-bicyclo[2.2.1]heptanyl)-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylcyclohexyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylcyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;bis(3-bromo-5-(oxolan-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine) is sourced from PubChem (CID 158127765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).