[4-[6-[[6-(2-cyclopropyloxyethylamino)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate

C25H35N5O6 — CID 68534224

About [4-[6-[[6-(2-cyclopropyloxyethylamino)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate

[4-[6-[[6-(2-cyclopropyloxyethylamino)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate (PubChem CID 68534224) has the molecular formula C25H35N5O6 and a molecular weight of 501.58 g/mol. Its IUPAC name is [4-[6-[[6-(2-cyclopropyloxyethylamino)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate.

Molecular Properties

• Compound Name: [4-[6-[[6-(2-cyclopropyloxyethylamino)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate
• PubChem CID: 68534224
• Molecular Formula: C25H35N5O6
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.26
• IUPAC Name: [4-[6-[[6-(2-cyclopropyloxyethylamino)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate
• SMILES: Cc1nc(NCCOC2CC2)ccc1Oc1ncnc(OC2CCN(OC(=O)OC(C)C)CC2)c1C
• InChI: InChI=1S/C25H35N5O6/c1-16(2)33-25(31)36-30-12-9-20(10-13-30)34-23-17(3)24(28-15-27-23)35-21-7-8-22(29-18(21)4)26-11-14-32-19-5-6-19/h7-8,15-16,19-20H,5-6,9-14H2,1-4H3,(H,26,29)
• InChIKey: YIMUFIGUSUTMKD-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 117.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[6-[[6-(2-cyclopropyloxyethylamino)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate?

The IUPAC name of [4-[6-[[6-(2-cyclopropyloxyethylamino)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate (CID 68534224) is [4-[6-[[6-(2-cyclopropyloxyethylamino)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate.

What is the SMILES notation for [4-[6-[[6-(2-cyclopropyloxyethylamino)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate?

The canonical SMILES for [4-[6-[[6-(2-cyclopropyloxyethylamino)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate is Cc1nc(NCCOC2CC2)ccc1Oc1ncnc(OC2CCN(OC(=O)OC(C)C)CC2)c1C.

What is the InChIKey of [4-[6-[[6-(2-cyclopropyloxyethylamino)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate?

The InChIKey is YIMUFIGUSUTMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O6/c1-16(2)33-25(31)36-30-12-9-20(10-13-30)34-23-17(3)24(28-15-27-23)35-21-7-8-22(29-18(21)4)26-11-14-32-19-5-6-19/h7-8,15-16,19-20H,5-6,9-14H2,1-4H3,(H,26,29).

What are the key properties of [4-[6-[[6-(2-cyclopropyloxyethylamino)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate?

[4-[6-[[6-(2-cyclopropyloxyethylamino)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate has a molecular weight of 501.58 g/mol, XLogP of 4.19, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-[[6-(2-cyclopropyloxyethylamino)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate is sourced from PubChem (CID 68534224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).