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

C50H55ClF2N12O8 — CID 167609871

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

2-chloro-5-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-1-[5-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol (PubChem CID 167609871) has the molecular formula C50H55ClF2N12O8 and a molecular weight of 1025.51 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-1-[5-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: 2-chloro-5-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-1-[5-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol
• PubChem CID: 167609871
• Molecular Formula: C50H55ClF2N12O8
• Molecular Weight: 1025.51 g/mol
• Exact Mass: 1024.39
• IUPAC Name: 2-chloro-5-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-1-[5-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol
• SMILES: COc1cc(-n2cnc(Nc3nc(Cl)nc4cccc(F)c34)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4cccc(F)c34)c2)cc(OC)c1OC.OC[C@@H]1CCCN1
• InChI: InChI=1S/C25H27FN6O4.C20H17ClFN5O3.C5H11NO/c1-34-19-10-16(11-20(35-2)23(19)36-3)31-12-21(27-14-31)29-24-22-17(26)7-4-8-18(22)28-25(30-24)32-9-5-6-15(32)13-33;1-28-14-7-11(8-15(29-2)18(14)30-3)27-9-16(23-10-27)25-19-17-12(22)5-4-6-13(17)24-20(21)26-19;7-4-5-2-1-3-6-5/h4,7-8,10-12,14-15,33H,5-6,9,13H2,1-3H3,(H,28,29,30);4-10H,1-3H3,(H,24,25,26);5-7H,1-4H2/t15-;;5-/m0.0/s1
• InChIKey: KWVMHXVNTJFZGO-JRRHWEJXSA-N
• XLogP: 7.79
• TPSA: 222.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.51
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

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

The IUPAC name of 2-chloro-5-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-1-[5-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol (CID 167609871) is 2-chloro-5-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-1-[5-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol.

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

The canonical SMILES for 2-chloro-5-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-1-[5-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(Cl)nc4cccc(F)c34)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4cccc(F)c34)c2)cc(OC)c1OC.OC[C@@H]1CCCN1.

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

The InChIKey is KWVMHXVNTJFZGO-JRRHWEJXSA-N. The full InChI is InChI=1S/C25H27FN6O4.C20H17ClFN5O3.C5H11NO/c1-34-19-10-16(11-20(35-2)23(19)36-3)31-12-21(27-14-31)29-24-22-17(26)7-4-8-18(22)28-25(30-24)32-9-5-6-15(32)13-33;1-28-14-7-11(8-15(29-2)18(14)30-3)27-9-16(23-10-27)25-19-17-12(22)5-4-6-13(17)24-20(21)26-19;7-4-5-2-1-3-6-5/h4,7-8,10-12,14-15,33H,5-6,9,13H2,1-3H3,(H,28,29,30);4-10H,1-3H3,(H,24,25,26);5-7H,1-4H2/t15-;;5-/m0.0/s1.

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

2-chloro-5-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-1-[5-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol has a molecular weight of 1025.51 g/mol, XLogP of 7.79, 15 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-fluoro-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-1-[5-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167609871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).