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

C30H37N7O4 — CID 137363116

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

[(2S)-1-[7-(pyrrolidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 137363116) has the molecular formula C30H37N7O4 and a molecular weight of 559.67 g/mol. Its IUPAC name is [(2S)-1-[7-(pyrrolidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S)-1-[7-(pyrrolidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 137363116
• Molecular Formula: C30H37N7O4
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.29
• IUPAC Name: [(2S)-1-[7-(pyrrolidin-1-ylmethyl)-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(CN5CCCC5)ccc34)c2)cc(OC)c1OC
• InChI: InChI=1S/C30H37N7O4/c1-39-25-14-22(15-26(40-2)28(25)41-3)36-17-27(31-19-36)33-29-23-9-8-20(16-35-10-4-5-11-35)13-24(23)32-30(34-29)37-12-6-7-21(37)18-38/h8-9,13-15,17,19,21,38H,4-7,10-12,16,18H2,1-3H3,(H,32,33,34)/t21-/m0/s1
• InChIKey: YNALQVCXJNRXPK-NRFANRHFSA-N
• XLogP: 4.14
• TPSA: 110.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-[7-(pyrrolidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol (CID 137363116) is [(2S)-1-[7-(pyrrolidin-1-ylmethyl)-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-(pyrrolidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol?

The canonical SMILES for [(2S)-1-[7-(pyrrolidin-1-ylmethyl)-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(CN5CCCC5)ccc34)c2)cc(OC)c1OC.

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

The InChIKey is YNALQVCXJNRXPK-NRFANRHFSA-N. The full InChI is InChI=1S/C30H37N7O4/c1-39-25-14-22(15-26(40-2)28(25)41-3)36-17-27(31-19-36)33-29-23-9-8-20(16-35-10-4-5-11-35)13-24(23)32-30(34-29)37-12-6-7-21(37)18-38/h8-9,13-15,17,19,21,38H,4-7,10-12,16,18H2,1-3H3,(H,32,33,34)/t21-/m0/s1.

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

[(2S)-1-[7-(pyrrolidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 559.67 g/mol, XLogP of 4.14, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[7-(pyrrolidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 137363116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).