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

C52H53ClF6N14O8 — CID 167675042

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

2-chloro-7-(trifluoromethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;(2R)-pyrrolidine-2-carboxamide;(2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 167675042) has the molecular formula C52H53ClF6N14O8 and a molecular weight of 1151.53 g/mol. Its IUPAC name is 2-chloro-7-(trifluoromethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;(2R)-pyrrolidine-2-carboxamide;(2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-7-(trifluoromethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;(2R)-pyrrolidine-2-carboxamide;(2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 167675042
• Molecular Formula: C52H53ClF6N14O8
• Molecular Weight: 1151.53 g/mol
• Exact Mass: 1150.38
• IUPAC Name: 2-chloro-7-(trifluoromethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;(2R)-pyrrolidine-2-carboxamide;(2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide
• SMILES: COc1cc(-n2cnc(Nc3nc(Cl)nc4cc(C(F)(F)F)ccc34)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@@H]4C(N)=O)nc4cc(C(F)(F)F)ccc34)c2)cc(OC)c1OC.NC(=O)[C@H]1CCCN1
• InChI: InChI=1S/C26H26F3N7O4.C21H17ClF3N5O3.C5H10N2O/c1-38-19-10-15(11-20(39-2)22(19)40-3)35-12-21(31-13-35)33-24-16-7-6-14(26(27,28)29)9-17(16)32-25(34-24)36-8-4-5-18(36)23(30)37;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;6-5(8)4-2-1-3-7-4/h6-7,9-13,18H,4-5,8H2,1-3H3,(H2,30,37)(H,32,33,34);4-10H,1-3H3,(H,27,28,29);4,7H,1-3H2,(H2,6,8)/t18-;;4-/m1.1/s1
• InChIKey: URKMBALYRFNPLK-FMWIJXDMSA-N
• XLogP: 8.54
• TPSA: 268.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.53
LogP ≤ 5	8.54
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)-pyrrolidine-2-carboxamide;(2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 2-chloro-7-(trifluoromethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;(2R)-pyrrolidine-2-carboxamide;(2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide (CID 167675042) is 2-chloro-7-(trifluoromethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;(2R)-pyrrolidine-2-carboxamide;(2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide.

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

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

The InChIKey is URKMBALYRFNPLK-FMWIJXDMSA-N. The full InChI is InChI=1S/C26H26F3N7O4.C21H17ClF3N5O3.C5H10N2O/c1-38-19-10-15(11-20(39-2)22(19)40-3)35-12-21(31-13-35)33-24-16-7-6-14(26(27,28)29)9-17(16)32-25(34-24)36-8-4-5-18(36)23(30)37;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;6-5(8)4-2-1-3-7-4/h6-7,9-13,18H,4-5,8H2,1-3H3,(H2,30,37)(H,32,33,34);4-10H,1-3H3,(H,27,28,29);4,7H,1-3H2,(H2,6,8)/t18-;;4-/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)-pyrrolidine-2-carboxamide;(2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide?

2-chloro-7-(trifluoromethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;(2R)-pyrrolidine-2-carboxamide;(2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1151.53 g/mol, XLogP of 8.54, 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)-pyrrolidine-2-carboxamide;(2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167675042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).