[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol

C29H35N9O3 — CID 123798298

About [4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol

[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol (PubChem CID 123798298) has the molecular formula C29H35N9O3 and a molecular weight of 557.66 g/mol. Its IUPAC name is [4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol.

Molecular Properties

• Compound Name: [4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
• PubChem CID: 123798298
• Molecular Formula: C29H35N9O3
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.29
• IUPAC Name: [4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
• SMILES: CC(C)(C)OC(O)N1CCN(c2ccc(-c3nc(C4(c5ccc(-c6cnc(N)nc6)nc5)CCC4)no3)cn2)CC1
• InChI: InChI=1S/C29H35N9O3/c1-28(2,3)40-27(39)38-13-11-37(12-14-38)23-8-5-19(15-32-23)24-35-25(36-41-24)29(9-4-10-29)21-6-7-22(31-18-21)20-16-33-26(30)34-17-20/h5-8,15-18,27,39H,4,9-14H2,1-3H3,(H2,30,33,34)
• InChIKey: NSBKEZMBKWUWSH-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 152.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol?

The IUPAC name of [4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol (CID 123798298) is [4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol.

What is the SMILES notation for [4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol?

The canonical SMILES for [4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol is CC(C)(C)OC(O)N1CCN(c2ccc(-c3nc(C4(c5ccc(-c6cnc(N)nc6)nc5)CCC4)no3)cn2)CC1.

What is the InChIKey of [4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol?

The InChIKey is NSBKEZMBKWUWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O3/c1-28(2,3)40-27(39)38-13-11-37(12-14-38)23-8-5-19(15-32-23)24-35-25(36-41-24)29(9-4-10-29)21-6-7-22(31-18-21)20-16-33-26(30)34-17-20/h5-8,15-18,27,39H,4,9-14H2,1-3H3,(H2,30,33,34).

What are the key properties of [4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol?

[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol has a molecular weight of 557.66 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol is sourced from PubChem (CID 123798298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).