5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1,3-dihydroindol-2-one;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

C42H32Br2FN11O — CID 160705404

About 5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1,3-dihydroindol-2-one;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1,3-dihydroindol-2-one;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 160705404) has the molecular formula C42H32Br2FN11O and a molecular weight of 885.60 g/mol. Its IUPAC name is 5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1,3-dihydroindol-2-one;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1,3-dihydroindol-2-one;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 160705404
• Molecular Formula: C42H32Br2FN11O
• Molecular Weight: 885.60 g/mol
• Exact Mass: 883.11
• IUPAC Name: 5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1,3-dihydroindol-2-one;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: Cn1cnc2cc(CNc3cc(-c4ccccc4)nc4c(Br)cnn34)ccc21.O=C1Cc2cc(CNc3cc(-c4ccccc4F)nc4c(Br)cnn34)ccc2N1
• InChI: InChI=1S/C21H15BrFN5O.C21H17BrN6/c22-15-11-25-28-19(9-18(27-21(15)28)14-3-1-2-4-16(14)23)24-10-12-5-6-17-13(7-12)8-20(29)26-17;1-27-13-24-18-9-14(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/h1-7,9,11,24H,8,10H2,(H,26,29);2-10,12-13,23H,11H2,1H3
• InChIKey: RRDSUELOPKSVSI-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 131.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.60
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1,3-dihydroindol-2-one;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1,3-dihydroindol-2-one;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine (CID 160705404) is 5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1,3-dihydroindol-2-one;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1,3-dihydroindol-2-one;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1,3-dihydroindol-2-one;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine is Cn1cnc2cc(CNc3cc(-c4ccccc4)nc4c(Br)cnn34)ccc21.O=C1Cc2cc(CNc3cc(-c4ccccc4F)nc4c(Br)cnn34)ccc2N1.

What is the InChIKey of 5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1,3-dihydroindol-2-one;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is RRDSUELOPKSVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrFN5O.C21H17BrN6/c22-15-11-25-28-19(9-18(27-21(15)28)14-3-1-2-4-16(14)23)24-10-12-5-6-17-13(7-12)8-20(29)26-17;1-27-13-24-18-9-14(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/h1-7,9,11,24H,8,10H2,(H,26,29);2-10,12-13,23H,11H2,1H3.

What are the key properties of 5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1,3-dihydroindol-2-one;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine?

5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1,3-dihydroindol-2-one;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 885.60 g/mol, XLogP of 9.06, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1,3-dihydroindol-2-one;3-bromo-N-[(1-methylbenzimidazol-5-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 160705404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).