1-[2-[[5-chloro-4-[7-[5-[(dimethylamino)methyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one

C25H25ClFN7OS — CID 24936455

About 1-[2-[[5-chloro-4-[7-[5-[(dimethylamino)methyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one

1-[2-[[5-chloro-4-[7-[5-[(dimethylamino)methyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one (PubChem CID 24936455) has the molecular formula C25H25ClFN7OS and a molecular weight of 526.04 g/mol. Its IUPAC name is 1-[2-[[5-chloro-4-[7-[5-[(dimethylamino)methyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[2-[[5-chloro-4-[7-[5-[(dimethylamino)methyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one
• PubChem CID: 24936455
• Molecular Formula: C25H25ClFN7OS
• Molecular Weight: 526.04 g/mol
• Exact Mass: 525.15
• IUPAC Name: 1-[2-[[5-chloro-4-[7-[5-[(dimethylamino)methyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one
• SMILES: CN(C)Cc1cnc(F)cc1-c1cccc2cc(-c3nc(NCCN4CCNC4=O)ncc3Cl)sc12
• InChI: InChI=1S/C25H25ClFN7OS/c1-33(2)14-16-12-30-21(27)11-18(16)17-5-3-4-15-10-20(36-23(15)17)22-19(26)13-31-24(32-22)28-6-8-34-9-7-29-25(34)35/h3-5,10-13H,6-9,14H2,1-2H3,(H,29,35)(H,28,31,32)
• InChIKey: QLDKVZSEOJYHSE-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 86.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.04
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-chloro-4-[7-[5-[(dimethylamino)methyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one?

The IUPAC name of 1-[2-[[5-chloro-4-[7-[5-[(dimethylamino)methyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one (CID 24936455) is 1-[2-[[5-chloro-4-[7-[5-[(dimethylamino)methyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one.

What is the SMILES notation for 1-[2-[[5-chloro-4-[7-[5-[(dimethylamino)methyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one?

The canonical SMILES for 1-[2-[[5-chloro-4-[7-[5-[(dimethylamino)methyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one is CN(C)Cc1cnc(F)cc1-c1cccc2cc(-c3nc(NCCN4CCNC4=O)ncc3Cl)sc12.

What is the InChIKey of 1-[2-[[5-chloro-4-[7-[5-[(dimethylamino)methyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one?

The InChIKey is QLDKVZSEOJYHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN7OS/c1-33(2)14-16-12-30-21(27)11-18(16)17-5-3-4-15-10-20(36-23(15)17)22-19(26)13-31-24(32-22)28-6-8-34-9-7-29-25(34)35/h3-5,10-13H,6-9,14H2,1-2H3,(H,29,35)(H,28,31,32).

What are the key properties of 1-[2-[[5-chloro-4-[7-[5-[(dimethylamino)methyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one?

1-[2-[[5-chloro-4-[7-[5-[(dimethylamino)methyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one has a molecular weight of 526.04 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[5-chloro-4-[7-[5-[(dimethylamino)methyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one is sourced from PubChem (CID 24936455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).