7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid

C25H30FN5O4 — CID 73218575

About 7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid

7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 73218575) has the molecular formula C25H30FN5O4 and a molecular weight of 483.54 g/mol. Its IUPAC name is 7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

• Compound Name: 7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
• PubChem CID: 73218575
• Molecular Formula: C25H30FN5O4
• Molecular Weight: 483.54 g/mol
• Exact Mass: 483.23
• IUPAC Name: 7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
• SMILES: CNc1nccc(-c2nc(C(C)(C)C)n(C=CC(O)CC(O)CC(=O)O)c2-c2ccc(F)cc2)n1
• InChI: InChI=1S/C25H30FN5O4/c1-25(2,3)23-30-21(19-9-11-28-24(27-4)29-19)22(15-5-7-16(26)8-6-15)31(23)12-10-17(32)13-18(33)14-20(34)35/h5-12,17-18,32-33H,13-14H2,1-4H3,(H,34,35)(H,27,28,29)
• InChIKey: HURQGEWMVFVNEF-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 133.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.54
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid?

The IUPAC name of 7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid (CID 73218575) is 7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid.

What is the SMILES notation for 7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid?

The canonical SMILES for 7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid is CNc1nccc(-c2nc(C(C)(C)C)n(C=CC(O)CC(O)CC(=O)O)c2-c2ccc(F)cc2)n1.

What is the InChIKey of 7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid?

The InChIKey is HURQGEWMVFVNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O4/c1-25(2,3)23-30-21(19-9-11-28-24(27-4)29-19)22(15-5-7-16(26)8-6-15)31(23)12-10-17(32)13-18(33)14-20(34)35/h5-12,17-18,32-33H,13-14H2,1-4H3,(H,34,35)(H,27,28,29).

What are the key properties of 7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid?

7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 483.54 g/mol, XLogP of 3.54, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 73218575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).