3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide

C48H42Br2F2N12O2 — CID 142870708

About 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide

3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide (PubChem CID 142870708) has the molecular formula C48H42Br2F2N12O2 and a molecular weight of 1016.75 g/mol. Its IUPAC name is 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
• PubChem CID: 142870708
• Molecular Formula: C48H42Br2F2N12O2
• Molecular Weight: 1016.75 g/mol
• Exact Mass: 1014.19
• IUPAC Name: 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
• SMILES: CN1CCCC1CCNC(=O)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1.Fc1ccccc1-c1cc(NCc2ccc(-c3ncon3)cc2)n2ncc(Br)c2n1
• InChI: InChI=1S/C27H28BrFN6O.C21H14BrFN6O/c1-34-14-4-5-20(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;22-16-11-26-29-19(9-18(27-21(16)29)15-3-1-2-4-17(15)23)24-10-13-5-7-14(8-6-13)20-25-12-30-28-20/h2-3,6-11,15,17,20,31H,4-5,12-14,16H2,1H3,(H,30,36);1-9,11-12,24H,10H2
• InChIKey: GQZCNEORSDZQSL-UHFFFAOYSA-N
• XLogP: 10.08
• TPSA: 155.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.75
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide (CID 142870708) is 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide.

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

The canonical SMILES for 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide is CN1CCCC1CCNC(=O)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1.Fc1ccccc1-c1cc(NCc2ccc(-c3ncon3)cc2)n2ncc(Br)c2n1.

What is the InChIKey of 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?

The InChIKey is GQZCNEORSDZQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrFN6O.C21H14BrFN6O/c1-34-14-4-5-20(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;22-16-11-26-29-19(9-18(27-21(16)29)15-3-1-2-4-17(15)23)24-10-13-5-7-14(8-6-13)20-25-12-30-28-20/h2-3,6-11,15,17,20,31H,4-5,12-14,16H2,1H3,(H,30,36);1-9,11-12,24H,10H2.

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

3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide has a molecular weight of 1016.75 g/mol, XLogP of 10.08, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide is sourced from PubChem (CID 142870708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).