[(2S)-1-[7-bromo-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;tert-butyl 4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;[(2S)-1-[7-piperazin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid

C100H127BrF3N23O18 — CID 167564721

About [(2S)-1-[7-bromo-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;tert-butyl 4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;[(2S)-1-[7-piperazin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid

[(2S)-1-[7-bromo-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;tert-butyl 4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;[(2S)-1-[7-piperazin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid (PubChem CID 167564721) has the molecular formula C100H127BrF3N23O18 and a molecular weight of 2076.16 g/mol. Its IUPAC name is [(2S)-1-[7-bromo-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;tert-butyl 4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;[(2S)-1-[7-piperazin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(2S)-1-[7-bromo-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;tert-butyl 4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;[(2S)-1-[7-piperazin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid
• PubChem CID: 167564721
• Molecular Formula: C100H127BrF3N23O18
• Molecular Weight: 2076.16 g/mol
• Exact Mass: 2073.89
• IUPAC Name: [(2S)-1-[7-bromo-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;tert-butyl 4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;[(2S)-1-[7-piperazin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)OC(=O)N1CCCCC1.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4cc(Br)ccc34)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4cc(N5CCN(C(=O)OC(C)(C)C)CC5)ccc34)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4cc(N5CCNCC5)ccc34)c2)cc(OC)c1OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C34H44N8O6.C29H36N8O4.C25H27BrN6O4.C10H19NO2.C2HF3O2/c1-34(2,3)48-33(44)40-14-12-39(13-15-40)22-9-10-25-26(16-22)36-32(42-11-7-8-23(42)20-43)38-31(25)37-29-19-41(21-35-29)24-17-27(45-4)30(47-6)28(18-24)46-5;1-39-24-14-21(15-25(40-2)27(24)41-3)36-16-26(31-18-36)33-28-22-7-6-19(35-11-8-30-9-12-35)13-23(22)32-29(34-28)37-10-4-5-20(37)17-38;1-34-20-10-17(11-21(35-2)23(20)36-3)31-12-22(27-14-31)29-24-18-7-6-15(26)9-19(18)28-25(30-24)32-8-4-5-16(32)13-33;1-10(2,3)13-9(12)11-7-5-4-6-8-11;3-2(4,5)1(6)7/h9-10,16-19,21,23,43H,7-8,11-15,20H2,1-6H3,(H,36,37,38);6-7,13-16,18,20,30,38H,4-5,8-12,17H2,1-3H3,(H,32,33,34);6-7,9-12,14,16,33H,4-5,8,13H2,1-3H3,(H,28,29,30);4-8H2,1-3H3;(H,6,7)/t23-;20-;16-;;/m000../s1
• InChIKey: HGTUEAIUTIIQEL-UQVSATHHSA-N
• XLogP: 14.91
• TPSA: 435.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 26
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2076.16
LogP ≤ 5	14.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[7-bromo-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;tert-butyl 4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;[(2S)-1-[7-piperazin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid?

The IUPAC name of [(2S)-1-[7-bromo-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;tert-butyl 4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;[(2S)-1-[7-piperazin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid (CID 167564721) is [(2S)-1-[7-bromo-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;tert-butyl 4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;[(2S)-1-[7-piperazin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(2S)-1-[7-bromo-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;tert-butyl 4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;[(2S)-1-[7-piperazin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(2S)-1-[7-bromo-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;tert-butyl 4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;[(2S)-1-[7-piperazin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1CCCCC1.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4cc(Br)ccc34)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4cc(N5CCN(C(=O)OC(C)(C)C)CC5)ccc34)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4cc(N5CCNCC5)ccc34)c2)cc(OC)c1OC.O=C(O)C(F)(F)F.

What is the InChIKey of [(2S)-1-[7-bromo-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;tert-butyl 4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;[(2S)-1-[7-piperazin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid?

The InChIKey is HGTUEAIUTIIQEL-UQVSATHHSA-N. The full InChI is InChI=1S/C34H44N8O6.C29H36N8O4.C25H27BrN6O4.C10H19NO2.C2HF3O2/c1-34(2,3)48-33(44)40-14-12-39(13-15-40)22-9-10-25-26(16-22)36-32(42-11-7-8-23(42)20-43)38-31(25)37-29-19-41(21-35-29)24-17-27(45-4)30(47-6)28(18-24)46-5;1-39-24-14-21(15-25(40-2)27(24)41-3)36-16-26(31-18-36)33-28-22-7-6-19(35-11-8-30-9-12-35)13-23(22)32-29(34-28)37-10-4-5-20(37)17-38;1-34-20-10-17(11-21(35-2)23(20)36-3)31-12-22(27-14-31)29-24-18-7-6-15(26)9-19(18)28-25(30-24)32-8-4-5-16(32)13-33;1-10(2,3)13-9(12)11-7-5-4-6-8-11;3-2(4,5)1(6)7/h9-10,16-19,21,23,43H,7-8,11-15,20H2,1-6H3,(H,36,37,38);6-7,13-16,18,20,30,38H,4-5,8-12,17H2,1-3H3,(H,32,33,34);6-7,9-12,14,16,33H,4-5,8,13H2,1-3H3,(H,28,29,30);4-8H2,1-3H3;(H,6,7)/t23-;20-;16-;;/m000../s1.

What are the key properties of [(2S)-1-[7-bromo-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;tert-butyl 4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;[(2S)-1-[7-piperazin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid?

[(2S)-1-[7-bromo-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;tert-butyl 4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;[(2S)-1-[7-piperazin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid has a molecular weight of 2076.16 g/mol, XLogP of 14.91, 26 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[7-bromo-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;tert-butyl 4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;[(2S)-1-[7-piperazin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167564721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).