1-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(6-chloro-3-pyridinyl)-3-methylimidazolidin-2-one

C23H21ClFN7O — CID 126696739

About 1-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(6-chloro-3-pyridinyl)-3-methylimidazolidin-2-one

1-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(6-chloro-3-pyridinyl)-3-methylimidazolidin-2-one (PubChem CID 126696739) has the molecular formula C23H21ClFN7O and a molecular weight of 465.92 g/mol. Its IUPAC name is 1-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(6-chloro-3-pyridinyl)-3-methylimidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(6-chloro-3-pyridinyl)-3-methylimidazolidin-2-one
• PubChem CID: 126696739
• Molecular Formula: C23H21ClFN7O
• Molecular Weight: 465.92 g/mol
• Exact Mass: 465.15
• IUPAC Name: 1-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(6-chloro-3-pyridinyl)-3-methylimidazolidin-2-one
• SMILES: Cc1nc(N)c2c(-c3ccc(N4CC(c5ccc(Cl)nc5)N(C)C4=O)cc3F)cn(C)c2n1
• InChI: InChI=1S/C23H21ClFN7O/c1-12-28-21(26)20-16(10-30(2)22(20)29-12)15-6-5-14(8-17(15)25)32-11-18(31(3)23(32)33)13-4-7-19(24)27-9-13/h4-10,18H,11H2,1-3H3,(H2,26,28,29)
• InChIKey: KYJXKFPWVOGEFY-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 93.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.92
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(6-chloro-3-pyridinyl)-3-methylimidazolidin-2-one?

The IUPAC name of 1-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(6-chloro-3-pyridinyl)-3-methylimidazolidin-2-one (CID 126696739) is 1-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(6-chloro-3-pyridinyl)-3-methylimidazolidin-2-one.

What is the SMILES notation for 1-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(6-chloro-3-pyridinyl)-3-methylimidazolidin-2-one?

The canonical SMILES for 1-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(6-chloro-3-pyridinyl)-3-methylimidazolidin-2-one is Cc1nc(N)c2c(-c3ccc(N4CC(c5ccc(Cl)nc5)N(C)C4=O)cc3F)cn(C)c2n1.

What is the InChIKey of 1-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(6-chloro-3-pyridinyl)-3-methylimidazolidin-2-one?

The InChIKey is KYJXKFPWVOGEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN7O/c1-12-28-21(26)20-16(10-30(2)22(20)29-12)15-6-5-14(8-17(15)25)32-11-18(31(3)23(32)33)13-4-7-19(24)27-9-13/h4-10,18H,11H2,1-3H3,(H2,26,28,29).

What are the key properties of 1-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(6-chloro-3-pyridinyl)-3-methylimidazolidin-2-one?

1-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(6-chloro-3-pyridinyl)-3-methylimidazolidin-2-one has a molecular weight of 465.92 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(6-chloro-3-pyridinyl)-3-methylimidazolidin-2-one is sourced from PubChem (CID 126696739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).