N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzamide;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide

C80H80Br3F3N18O4 — CID 158452243

About N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzamide;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzamide;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 158452243) has the molecular formula C80H80Br3F3N18O4 and a molecular weight of 1654.35 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzamide;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzamide;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 158452243
• Molecular Formula: C80H80Br3F3N18O4
• Molecular Weight: 1654.35 g/mol
• Exact Mass: 1650.41
• IUPAC Name: N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzamide;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: CN1CCCC1CCNC(=O)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1.O=C(NC1CN2CCC1CC2)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1.O=C(NCCN1CCOCC1)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
• InChI: InChI=1S/C27H26BrFN6O.C27H28BrFN6O.C26H26BrFN6O2/c28-21-15-31-35-25(13-23(32-26(21)35)20-3-1-2-4-22(20)29)30-14-17-5-7-19(8-6-17)27(36)33-24-16-34-11-9-18(24)10-12-34;1-34-14-4-5-20(34)12-13-30-27(36)19-10-8-18(9-11-19)16-31-25-15-24(21-6-2-3-7-23(21)29)33-26-22(28)17-32-35(25)26;27-21-17-31-34-24(15-23(32-25(21)34)20-3-1-2-4-22(20)28)30-16-18-5-7-19(8-6-18)26(35)29-9-10-33-11-13-36-14-12-33/h1-8,13,15,18,24,30H,9-12,14,16H2,(H,33,36);2-3,6-11,15,17,20,31H,4-5,12-14,16H2,1H3,(H,30,36);1-8,15,17,30H,9-14,16H2,(H,29,35)
• InChIKey: HEDGZNGYQXDUJO-UHFFFAOYSA-N
• XLogP: 13.83
• TPSA: 232.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1654.35
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzamide;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzamide;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide (CID 158452243) is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzamide;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide.

What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzamide;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide?

The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzamide;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide is CN1CCCC1CCNC(=O)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1.O=C(NC1CN2CCC1CC2)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1.O=C(NCCN1CCOCC1)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1.

What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzamide;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide?

The InChIKey is HEDGZNGYQXDUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrFN6O.C27H28BrFN6O.C26H26BrFN6O2/c28-21-15-31-35-25(13-23(32-26(21)35)20-3-1-2-4-22(20)29)30-14-17-5-7-19(8-6-17)27(36)33-24-16-34-11-9-18(24)10-12-34;1-34-14-4-5-20(34)12-13-30-27(36)19-10-8-18(9-11-19)16-31-25-15-24(21-6-2-3-7-23(21)29)33-26-22(28)17-32-35(25)26;27-21-17-31-34-24(15-23(32-25(21)34)20-3-1-2-4-22(20)28)30-16-18-5-7-19(8-6-18)26(35)29-9-10-33-11-13-36-14-12-33/h1-8,13,15,18,24,30H,9-12,14,16H2,(H,33,36);2-3,6-11,15,17,20,31H,4-5,12-14,16H2,1H3,(H,30,36);1-8,15,17,30H,9-14,16H2,(H,29,35).

What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzamide;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide?

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzamide;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 1654.35 g/mol, XLogP of 13.83, 22 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzamide;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 158452243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).