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

C31H31FN6O4 — CID 142498163

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

[(2S)-1-[7-(3-fluorophenyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 142498163) has the molecular formula C31H31FN6O4 and a molecular weight of 570.63 g/mol. Its IUPAC name is [(2S)-1-[7-(3-fluorophenyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S)-1-[7-(3-fluorophenyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 142498163
• Molecular Formula: C31H31FN6O4
• Molecular Weight: 570.63 g/mol
• Exact Mass: 570.24
• IUPAC Name: [(2S)-1-[7-(3-fluorophenyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4ccc(-c5cccc(F)c5)cc4n3)c2)cc(OC)c1OC
• InChI: InChI=1S/C31H31FN6O4/c1-40-26-14-23(15-27(41-2)29(26)42-3)37-16-28(33-18-37)35-31-34-25-13-20(19-6-4-7-21(32)12-19)9-10-24(25)30(36-31)38-11-5-8-22(38)17-39/h4,6-7,9-10,12-16,18,22,39H,5,8,11,17H2,1-3H3,(H,34,35,36)/t22-/m0/s1
• InChIKey: LSJWAPGXCGGYJM-QFIPXVFZSA-N
• XLogP: 5.35
• TPSA: 106.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.63
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-[7-(3-fluorophenyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol (CID 142498163) is [(2S)-1-[7-(3-fluorophenyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol.

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

The canonical SMILES for [(2S)-1-[7-(3-fluorophenyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4ccc(-c5cccc(F)c5)cc4n3)c2)cc(OC)c1OC.

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

The InChIKey is LSJWAPGXCGGYJM-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H31FN6O4/c1-40-26-14-23(15-27(41-2)29(26)42-3)37-16-28(33-18-37)35-31-34-25-13-20(19-6-4-7-21(32)12-19)9-10-24(25)30(36-31)38-11-5-8-22(38)17-39/h4,6-7,9-10,12-16,18,22,39H,5,8,11,17H2,1-3H3,(H,34,35,36)/t22-/m0/s1.

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

[(2S)-1-[7-(3-fluorophenyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 570.63 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[7-(3-fluorophenyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142498163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).