[(2S)-1-[3-[3-[[4-[2-(3-methoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol

C28H32N6O3 — CID 59698685

About [(2S)-1-[3-[3-[[4-[2-(3-methoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol

[(2S)-1-[3-[3-[[4-[2-(3-methoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol (PubChem CID 59698685) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is [(2S)-1-[3-[3-[[4-[2-(3-methoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S)-1-[3-[3-[[4-[2-(3-methoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol
• PubChem CID: 59698685
• Molecular Formula: C28H32N6O3
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.25
• IUPAC Name: [(2S)-1-[3-[3-[[4-[2-(3-methoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol
• SMILES: COc1cccc(-c2ncc(-c3ccnc(Nc4cccc(OCCCN5CCC[C@H]5CO)c4)n3)[nH]2)c1
• InChI: InChI=1S/C28H32N6O3/c1-36-23-9-2-6-20(16-23)27-30-18-26(32-27)25-11-12-29-28(33-25)31-21-7-3-10-24(17-21)37-15-5-14-34-13-4-8-22(34)19-35/h2-3,6-7,9-12,16-18,22,35H,4-5,8,13-15,19H2,1H3,(H,30,32)(H,29,31,33)/t22-/m0/s1
• InChIKey: MYDMEMZWHSSLBP-QFIPXVFZSA-N
• XLogP: 4.51
• TPSA: 108.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-[3-[[4-[2-(3-methoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol?

The IUPAC name of [(2S)-1-[3-[3-[[4-[2-(3-methoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol (CID 59698685) is [(2S)-1-[3-[3-[[4-[2-(3-methoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol.

What is the SMILES notation for [(2S)-1-[3-[3-[[4-[2-(3-methoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol?

The canonical SMILES for [(2S)-1-[3-[3-[[4-[2-(3-methoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol is COc1cccc(-c2ncc(-c3ccnc(Nc4cccc(OCCCN5CCC[C@H]5CO)c4)n3)[nH]2)c1.

What is the InChIKey of [(2S)-1-[3-[3-[[4-[2-(3-methoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol?

The InChIKey is MYDMEMZWHSSLBP-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-36-23-9-2-6-20(16-23)27-30-18-26(32-27)25-11-12-29-28(33-25)31-21-7-3-10-24(17-21)37-15-5-14-34-13-4-8-22(34)19-35/h2-3,6-7,9-12,16-18,22,35H,4-5,8,13-15,19H2,1H3,(H,30,32)(H,29,31,33)/t22-/m0/s1.

What are the key properties of [(2S)-1-[3-[3-[[4-[2-(3-methoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol?

[(2S)-1-[3-[3-[[4-[2-(3-methoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol has a molecular weight of 500.60 g/mol, XLogP of 4.51, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[3-[3-[[4-[2-(3-methoxyphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 59698685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).