1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-methyl-4-(2,4,5-trifluorophenyl)imidazolidin-2-one

C25H20F4N6O — CID 126696784

About 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-methyl-4-(2,4,5-trifluorophenyl)imidazolidin-2-one

1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-methyl-4-(2,4,5-trifluorophenyl)imidazolidin-2-one (PubChem CID 126696784) has the molecular formula C25H20F4N6O and a molecular weight of 496.47 g/mol. Its IUPAC name is 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-methyl-4-(2,4,5-trifluorophenyl)imidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-methyl-4-(2,4,5-trifluorophenyl)imidazolidin-2-one
• PubChem CID: 126696784
• Molecular Formula: C25H20F4N6O
• Molecular Weight: 496.47 g/mol
• Exact Mass: 496.16
• IUPAC Name: 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-methyl-4-(2,4,5-trifluorophenyl)imidazolidin-2-one
• SMILES: CN1C(=O)N(c2ccc(-c3cn(C4CC4)c4ncnc(N)c34)c(F)c2)CC1c1cc(F)c(F)cc1F
• InChI: InChI=1S/C25H20F4N6O/c1-33-21(15-7-19(28)20(29)8-18(15)27)10-35(25(33)36)13-4-5-14(17(26)6-13)16-9-34(12-2-3-12)24-22(16)23(30)31-11-32-24/h4-9,11-12,21H,2-3,10H2,1H3,(H2,30,31,32)
• InChIKey: DBMURSCATLWXST-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 80.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.47
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-methyl-4-(2,4,5-trifluorophenyl)imidazolidin-2-one?

The IUPAC name of 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-methyl-4-(2,4,5-trifluorophenyl)imidazolidin-2-one (CID 126696784) is 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-methyl-4-(2,4,5-trifluorophenyl)imidazolidin-2-one.

What is the SMILES notation for 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-methyl-4-(2,4,5-trifluorophenyl)imidazolidin-2-one?

The canonical SMILES for 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-methyl-4-(2,4,5-trifluorophenyl)imidazolidin-2-one is CN1C(=O)N(c2ccc(-c3cn(C4CC4)c4ncnc(N)c34)c(F)c2)CC1c1cc(F)c(F)cc1F.

What is the InChIKey of 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-methyl-4-(2,4,5-trifluorophenyl)imidazolidin-2-one?

The InChIKey is DBMURSCATLWXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N6O/c1-33-21(15-7-19(28)20(29)8-18(15)27)10-35(25(33)36)13-4-5-14(17(26)6-13)16-9-34(12-2-3-12)24-22(16)23(30)31-11-32-24/h4-9,11-12,21H,2-3,10H2,1H3,(H2,30,31,32).

What are the key properties of 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-methyl-4-(2,4,5-trifluorophenyl)imidazolidin-2-one?

1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-methyl-4-(2,4,5-trifluorophenyl)imidazolidin-2-one has a molecular weight of 496.47 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-methyl-4-(2,4,5-trifluorophenyl)imidazolidin-2-one is sourced from PubChem (CID 126696784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).