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

C54H51BrF3N19O3 — CID 158070561

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

4-amino-2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 158070561) has the molecular formula C54H51BrF3N19O3 and a molecular weight of 1151.03 g/mol. Its IUPAC name is 4-amino-2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-amino-2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 158070561
• Molecular Formula: C54H51BrF3N19O3
• Molecular Weight: 1151.03 g/mol
• Exact Mass: 1149.36
• IUPAC Name: 4-amino-2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: Cc1nc(-c2nc(Br)c3c(n2)NC(=O)C3(C)C)nn1Cc1ccccc1F.Cc1nc(-c2nc(N)c3c(n2)NC(=O)C3(C)C)nn1Cc1ccccc1F.Cc1nc(-c2ncc3c(n2)NC(=O)C3(C)C)nn1Cc1ccccc1F
• InChI: InChI=1S/C18H16BrFN6O.C18H18FN7O.C18H17FN6O/c1-9-21-16(25-26(9)8-10-6-4-5-7-11(10)20)15-22-13(19)12-14(23-15)24-17(27)18(12,2)3;1-9-21-16(25-26(9)8-10-6-4-5-7-11(10)19)15-22-13(20)12-14(23-15)24-17(27)18(12,2)3;1-10-21-16(24-25(10)9-11-6-4-5-7-13(11)19)15-20-8-12-14(22-15)23-17(26)18(12,2)3/h4-7H,8H2,1-3H3,(H,22,23,24,27);4-7H,8H2,1-3H3,(H3,20,22,23,24,27);4-8H,9H2,1-3H3,(H,20,22,23,26)
• InChIKey: FLTREHRQLPOWMY-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 282.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.03
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

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

The IUPAC name of 4-amino-2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 158070561) is 4-amino-2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

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

The canonical SMILES for 4-amino-2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1nc(-c2nc(Br)c3c(n2)NC(=O)C3(C)C)nn1Cc1ccccc1F.Cc1nc(-c2nc(N)c3c(n2)NC(=O)C3(C)C)nn1Cc1ccccc1F.Cc1nc(-c2ncc3c(n2)NC(=O)C3(C)C)nn1Cc1ccccc1F.

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

The InChIKey is FLTREHRQLPOWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN6O.C18H18FN7O.C18H17FN6O/c1-9-21-16(25-26(9)8-10-6-4-5-7-11(10)20)15-22-13(19)12-14(23-15)24-17(27)18(12,2)3;1-9-21-16(25-26(9)8-10-6-4-5-7-11(10)19)15-22-13(20)12-14(23-15)24-17(27)18(12,2)3;1-10-21-16(24-25(10)9-11-6-4-5-7-13(11)19)15-20-8-12-14(22-15)23-17(26)18(12,2)3/h4-7H,8H2,1-3H3,(H,22,23,24,27);4-7H,8H2,1-3H3,(H3,20,22,23,24,27);4-8H,9H2,1-3H3,(H,20,22,23,26).

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

4-amino-2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 1151.03 g/mol, XLogP of 7.73, 9 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 158070561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).