4-amino-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

C57H54BrF3N16O3 — CID 157054679

About 4-amino-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 157054679) has the molecular formula C57H54BrF3N16O3 and a molecular weight of 1148.07 g/mol. Its IUPAC name is 4-amino-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-amino-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 157054679
• Molecular Formula: C57H54BrF3N16O3
• Molecular Weight: 1148.07 g/mol
• Exact Mass: 1146.37
• IUPAC Name: 4-amino-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: Cc1cn(-c2nc(Br)c3c(n2)NC(=O)C3(C)C)nc1Cc1ccccc1F.Cc1cn(-c2nc(N)c3c(n2)NC(=O)C3(C)C)nc1Cc1ccccc1F.Cc1cn(-c2ncc3c(n2)NC(=O)C3(C)C)nc1Cc1ccccc1F
• InChI: InChI=1S/C19H17BrFN5O.C19H19FN6O.C19H18FN5O/c1-10-9-26(25-13(10)8-11-6-4-5-7-12(11)21)18-22-15(20)14-16(24-18)23-17(27)19(14,2)3;1-10-9-26(25-13(10)8-11-6-4-5-7-12(11)20)18-22-15(21)14-16(24-18)23-17(27)19(14,2)3;1-11-10-25(24-15(11)8-12-6-4-5-7-14(12)20)18-21-9-13-16(23-18)22-17(26)19(13,2)3/h4-7,9H,8H2,1-3H3,(H,22,23,24,27);4-7,9H,8H2,1-3H3,(H3,21,22,23,24,27);4-7,9-10H,8H2,1-3H3,(H,21,22,23,26)
• InChIKey: AAPOTGDQUJRHKN-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 244.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1148.07
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 4-amino-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 157054679) is 4-amino-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 4-amino-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 4-amino-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1cn(-c2nc(Br)c3c(n2)NC(=O)C3(C)C)nc1Cc1ccccc1F.Cc1cn(-c2nc(N)c3c(n2)NC(=O)C3(C)C)nc1Cc1ccccc1F.Cc1cn(-c2ncc3c(n2)NC(=O)C3(C)C)nc1Cc1ccccc1F.

What is the InChIKey of 4-amino-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is AAPOTGDQUJRHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFN5O.C19H19FN6O.C19H18FN5O/c1-10-9-26(25-13(10)8-11-6-4-5-7-12(11)21)18-22-15(20)14-16(24-18)23-17(27)19(14,2)3;1-10-9-26(25-13(10)8-11-6-4-5-7-12(11)20)18-22-15(21)14-16(24-18)23-17(27)19(14,2)3;1-11-10-25(24-15(11)8-12-6-4-5-7-14(12)20)18-21-9-13-16(23-18)22-17(26)19(13,2)3/h4-7,9H,8H2,1-3H3,(H,22,23,24,27);4-7,9H,8H2,1-3H3,(H3,21,22,23,24,27);4-7,9-10H,8H2,1-3H3,(H,21,22,23,26).

What are the key properties of 4-amino-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?

4-amino-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 1148.07 g/mol, XLogP of 9.14, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 157054679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).