2-cyclopropyl-2-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-4-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetonitrile

C27H23F3N6O — CID 68630280

About 2-cyclopropyl-2-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-4-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetonitrile

2-cyclopropyl-2-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-4-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetonitrile (PubChem CID 68630280) has the molecular formula C27H23F3N6O and a molecular weight of 504.52 g/mol. Its IUPAC name is 2-cyclopropyl-2-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-4-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-cyclopropyl-2-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-4-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetonitrile
• PubChem CID: 68630280
• Molecular Formula: C27H23F3N6O
• Molecular Weight: 504.52 g/mol
• Exact Mass: 504.19
• IUPAC Name: 2-cyclopropyl-2-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-4-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetonitrile
• SMILES: COc1cc(Nc2ncc(C(C#N)C3CC3)c(-c3ccc(C(F)(F)F)cc3)n2)ccc1-c1ncc(C)[nH]1
• InChI: InChI=1S/C27H23F3N6O/c1-15-13-32-25(34-15)20-10-9-19(11-23(20)37-2)35-26-33-14-22(21(12-31)16-3-4-16)24(36-26)17-5-7-18(8-6-17)27(28,29)30/h5-11,13-14,16,21H,3-4H2,1-2H3,(H,32,34)(H,33,35,36)
• InChIKey: OGTSQVSVNXBEMB-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 99.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.52
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-4-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetonitrile?

The IUPAC name of 2-cyclopropyl-2-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-4-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetonitrile (CID 68630280) is 2-cyclopropyl-2-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-4-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetonitrile.

What is the SMILES notation for 2-cyclopropyl-2-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-4-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetonitrile?

The canonical SMILES for 2-cyclopropyl-2-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-4-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetonitrile is COc1cc(Nc2ncc(C(C#N)C3CC3)c(-c3ccc(C(F)(F)F)cc3)n2)ccc1-c1ncc(C)[nH]1.

What is the InChIKey of 2-cyclopropyl-2-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-4-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetonitrile?

The InChIKey is OGTSQVSVNXBEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O/c1-15-13-32-25(34-15)20-10-9-19(11-23(20)37-2)35-26-33-14-22(21(12-31)16-3-4-16)24(36-26)17-5-7-18(8-6-17)27(28,29)30/h5-11,13-14,16,21H,3-4H2,1-2H3,(H,32,34)(H,33,35,36).

What are the key properties of 2-cyclopropyl-2-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-4-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetonitrile?

2-cyclopropyl-2-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-4-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetonitrile has a molecular weight of 504.52 g/mol, XLogP of 6.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-2-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-4-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetonitrile is sourced from PubChem (CID 68630280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).