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

C29H36N8O4 — CID 137363118

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

[(2S)-1-[7-piperazin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 137363118) has the molecular formula C29H36N8O4 and a molecular weight of 560.66 g/mol. Its IUPAC name is [(2S)-1-[7-piperazin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S)-1-[7-piperazin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 137363118
• Molecular Formula: C29H36N8O4
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.29
• IUPAC Name: [(2S)-1-[7-piperazin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4cc(N5CCNCC5)ccc34)c2)cc(OC)c1OC
• InChI: InChI=1S/C29H36N8O4/c1-39-24-14-21(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/h6-7,13-16,18,20,30,38H,4-5,8-12,17H2,1-3H3,(H,32,33,34)/t20-/m0/s1
• InChIKey: CWTHFOSWHDJQNL-FQEVSTJZSA-N
• XLogP: 2.96
• TPSA: 122.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-[7-piperazin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol (CID 137363118) is [(2S)-1-[7-piperazin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol.

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

The canonical SMILES for [(2S)-1-[7-piperazin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4cc(N5CCNCC5)ccc34)c2)cc(OC)c1OC.

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

The InChIKey is CWTHFOSWHDJQNL-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H36N8O4/c1-39-24-14-21(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/h6-7,13-16,18,20,30,38H,4-5,8-12,17H2,1-3H3,(H,32,33,34)/t20-/m0/s1.

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

[(2S)-1-[7-piperazin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 560.66 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[7-piperazin-1-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 137363118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).