[4-[6-[2-fluoro-4-(2-propan-2-yloxyethylamino)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate

C25H35FN4O6 — CID 68534156

IUPAC[4-[6-[2-fluoro-4-(2-propan-2-yloxyethylamino)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate
SMILESCc1c(Oc2ccc(NCCOC(C)C)cc2F)ncnc1OC1CCN(OC(=O)OC(C)C)CC1
InChIInChI=1S/C25H35FN4O6/c1-16(2)32-13-10-27-19-6-7-22(21(26)14-19)35-24-18(5)23(28-15-29-24)34-20-8-11-30(12-9-20)36-25(31)33-17(3)4/h6-7,14-17,20,27H,8-13H2,1-5H3
InChIKeyCLVOFJRQWQLPIL-UHFFFAOYSA-N
MW506.58 g/mol
LogP4.87
Rot. Bonds11

About [4-[6-[2-fluoro-4-(2-propan-2-yloxyethylamino)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate

[4-[6-[2-fluoro-4-(2-propan-2-yloxyethylamino)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate (PubChem CID 68534156) has the molecular formula C25H35FN4O6 and a molecular weight of 506.58 g/mol. Its IUPAC name is [4-[6-[2-fluoro-4-(2-propan-2-yloxyethylamino)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate.

Molecular Properties

Compound Name[4-[6-[2-fluoro-4-(2-propan-2-yloxyethylamino)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate
PubChem CID68534156
Molecular FormulaC25H35FN4O6
Molecular Weight506.58 g/mol
Exact Mass506.25
IUPAC Name[4-[6-[2-fluoro-4-(2-propan-2-yloxyethylamino)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate
SMILESCc1c(Oc2ccc(NCCOC(C)C)cc2F)ncnc1OC1CCN(OC(=O)OC(C)C)CC1
InChIInChI=1S/C25H35FN4O6/c1-16(2)32-13-10-27-19-6-7-22(21(26)14-19)35-24-18(5)23(28-15-29-24)34-20-8-11-30(12-9-20)36-25(31)33-17(3)4/h6-7,14-17,20,27H,8-13H2,1-5H3
InChIKeyCLVOFJRQWQLPIL-UHFFFAOYSA-N
XLogP4.87
TPSA104.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[6-[2-fluoro-4-(2-propan-2-yloxyethylamino)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate?
The IUPAC name of [4-[6-[2-fluoro-4-(2-propan-2-yloxyethylamino)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate (CID 68534156) is [4-[6-[2-fluoro-4-(2-propan-2-yloxyethylamino)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate.
What is the SMILES notation for [4-[6-[2-fluoro-4-(2-propan-2-yloxyethylamino)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate?
The canonical SMILES for [4-[6-[2-fluoro-4-(2-propan-2-yloxyethylamino)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate is Cc1c(Oc2ccc(NCCOC(C)C)cc2F)ncnc1OC1CCN(OC(=O)OC(C)C)CC1.
What is the InChIKey of [4-[6-[2-fluoro-4-(2-propan-2-yloxyethylamino)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate?
The InChIKey is CLVOFJRQWQLPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN4O6/c1-16(2)32-13-10-27-19-6-7-22(21(26)14-19)35-24-18(5)23(28-15-29-24)34-20-8-11-30(12-9-20)36-25(31)33-17(3)4/h6-7,14-17,20,27H,8-13H2,1-5H3.
What are the key properties of [4-[6-[2-fluoro-4-(2-propan-2-yloxyethylamino)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate?
[4-[6-[2-fluoro-4-(2-propan-2-yloxyethylamino)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate has a molecular weight of 506.58 g/mol, XLogP of 4.87, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[2-fluoro-4-(2-propan-2-yloxyethylamino)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate is sourced from PubChem (CID 68534156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).