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

C30H38N8O4 — CID 137363639

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

[(2S)-1-[7-(4-methylpiperazin-1-yl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 137363639) has the molecular formula C30H38N8O4 and a molecular weight of 574.69 g/mol. Its IUPAC name is [(2S)-1-[7-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 137363639
• Molecular Formula: C30H38N8O4
• Molecular Weight: 574.69 g/mol
• Exact Mass: 574.30
• IUPAC Name: [(2S)-1-[7-(4-methylpiperazin-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(N5CCN(C)CC5)ccc34)c2)cc(OC)c1OC
• InChI: InChI=1S/C30H38N8O4/c1-35-10-12-36(13-11-35)20-7-8-23-24(14-20)32-30(38-9-5-6-21(38)18-39)34-29(23)33-27-17-37(19-31-27)22-15-25(40-2)28(42-4)26(16-22)41-3/h7-8,14-17,19,21,39H,5-6,9-13,18H2,1-4H3,(H,32,33,34)/t21-/m0/s1
• InChIKey: AQDGJFHEZVXYJT-NRFANRHFSA-N
• XLogP: 3.30
• TPSA: 113.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.69
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[7-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol (CID 137363639) is [(2S)-1-[7-(4-methylpiperazin-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-(4-methylpiperazin-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-(4-methylpiperazin-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(N5CCN(C)CC5)ccc34)c2)cc(OC)c1OC.

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

The InChIKey is AQDGJFHEZVXYJT-NRFANRHFSA-N. The full InChI is InChI=1S/C30H38N8O4/c1-35-10-12-36(13-11-35)20-7-8-23-24(14-20)32-30(38-9-5-6-21(38)18-39)34-29(23)33-27-17-37(19-31-27)22-15-25(40-2)28(42-4)26(16-22)41-3/h7-8,14-17,19,21,39H,5-6,9-13,18H2,1-4H3,(H,32,33,34)/t21-/m0/s1.

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

[(2S)-1-[7-(4-methylpiperazin-1-yl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 574.69 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[7-(4-methylpiperazin-1-yl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 137363639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).