[(2S)-1-[7-(trifluoromethyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol

C26H27F3N6O4 — CID 137363558

About [(2S)-1-[7-(trifluoromethyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[7-(trifluoromethyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 137363558) has the molecular formula C26H27F3N6O4 and a molecular weight of 544.53 g/mol. Its IUPAC name is [(2S)-1-[7-(trifluoromethyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S)-1-[7-(trifluoromethyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 137363558
• Molecular Formula: C26H27F3N6O4
• Molecular Weight: 544.53 g/mol
• Exact Mass: 544.20
• IUPAC Name: [(2S)-1-[7-(trifluoromethyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4ccc(C(F)(F)F)cc4n3)c2)cc(OC)c1OC
• InChI: InChI=1S/C26H27F3N6O4/c1-37-20-10-17(11-21(38-2)23(20)39-3)34-12-22(30-14-34)32-25-31-19-9-15(26(27,28)29)6-7-18(19)24(33-25)35-8-4-5-16(35)13-36/h6-7,9-12,14,16,36H,4-5,8,13H2,1-3H3,(H,31,32,33)/t16-/m0/s1
• InChIKey: MHOXHSBTICOSRC-INIZCTEOSA-N
• XLogP: 4.56
• TPSA: 106.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.53
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[7-(trifluoromethyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol?

The IUPAC name of [(2S)-1-[7-(trifluoromethyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol (CID 137363558) is [(2S)-1-[7-(trifluoromethyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol.

What is the SMILES notation for [(2S)-1-[7-(trifluoromethyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol?

The canonical SMILES for [(2S)-1-[7-(trifluoromethyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4ccc(C(F)(F)F)cc4n3)c2)cc(OC)c1OC.

What is the InChIKey of [(2S)-1-[7-(trifluoromethyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol?

The InChIKey is MHOXHSBTICOSRC-INIZCTEOSA-N. The full InChI is InChI=1S/C26H27F3N6O4/c1-37-20-10-17(11-21(38-2)23(20)39-3)34-12-22(30-14-34)32-25-31-19-9-15(26(27,28)29)6-7-18(19)24(33-25)35-8-4-5-16(35)13-36/h6-7,9-12,14,16,36H,4-5,8,13H2,1-3H3,(H,31,32,33)/t16-/m0/s1.

What are the key properties of [(2S)-1-[7-(trifluoromethyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol?

[(2S)-1-[7-(trifluoromethyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 544.53 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[7-(trifluoromethyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 137363558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).