2-chloro-7-(trifluoromethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol

C52H55ClF6N12O8 — CID 167679376

About 2-chloro-7-(trifluoromethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol

2-chloro-7-(trifluoromethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 167679376) has the molecular formula C52H55ClF6N12O8 and a molecular weight of 1125.53 g/mol. Its IUPAC name is 2-chloro-7-(trifluoromethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: 2-chloro-7-(trifluoromethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 167679376
• Molecular Formula: C52H55ClF6N12O8
• Molecular Weight: 1125.53 g/mol
• Exact Mass: 1124.39
• IUPAC Name: 2-chloro-7-(trifluoromethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
• SMILES: COc1cc(-n2cnc(Nc3nc(Cl)nc4cc(C(F)(F)F)ccc34)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@@H]4CO)nc4cc(C(F)(F)F)ccc34)c2)cc(OC)c1OC.OC[C@H]1CCCN1
• InChI: InChI=1S/C26H27F3N6O4.C21H17ClF3N5O3.C5H11NO/c1-37-20-10-17(11-21(38-2)23(20)39-3)34-12-22(30-14-34)32-24-18-7-6-15(26(27,28)29)9-19(18)31-25(33-24)35-8-4-5-16(35)13-36;1-31-15-7-12(8-16(32-2)18(15)33-3)30-9-17(26-10-30)28-19-13-5-4-11(21(23,24)25)6-14(13)27-20(22)29-19;7-4-5-2-1-3-6-5/h6-7,9-12,14,16,36H,4-5,8,13H2,1-3H3,(H,31,32,33);4-10H,1-3H3,(H,27,28,29);5-7H,1-4H2/t16-;;5-/m1.1/s1
• InChIKey: VHGYMJGQZJQZRL-QRFUGSOJSA-N
• XLogP: 9.55
• TPSA: 222.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.53
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

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

The IUPAC name of 2-chloro-7-(trifluoromethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol (CID 167679376) is 2-chloro-7-(trifluoromethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol.

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

The canonical SMILES for 2-chloro-7-(trifluoromethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(Cl)nc4cc(C(F)(F)F)ccc34)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@@H]4CO)nc4cc(C(F)(F)F)ccc34)c2)cc(OC)c1OC.OC[C@H]1CCCN1.

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

The InChIKey is VHGYMJGQZJQZRL-QRFUGSOJSA-N. The full InChI is InChI=1S/C26H27F3N6O4.C21H17ClF3N5O3.C5H11NO/c1-37-20-10-17(11-21(38-2)23(20)39-3)34-12-22(30-14-34)32-24-18-7-6-15(26(27,28)29)9-19(18)31-25(33-24)35-8-4-5-16(35)13-36;1-31-15-7-12(8-16(32-2)18(15)33-3)30-9-17(26-10-30)28-19-13-5-4-11(21(23,24)25)6-14(13)27-20(22)29-19;7-4-5-2-1-3-6-5/h6-7,9-12,14,16,36H,4-5,8,13H2,1-3H3,(H,31,32,33);4-10H,1-3H3,(H,27,28,29);5-7H,1-4H2/t16-;;5-/m1.1/s1.

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

2-chloro-7-(trifluoromethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 1125.53 g/mol, XLogP of 9.55, 15 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-7-(trifluoromethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2R)-pyrrolidin-2-yl]methanol;[(2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167679376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).