[4-[5-cyano-6-[4-(dimethylamino)-2-fluoroanilino]pyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate

C22H27FN6O4 — CID 68533845

IUPAC[4-[5-cyano-6-[4-(dimethylamino)-2-fluoroanilino]pyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate
SMILESCC(C)OC(=O)ON1CCC(Oc2ncnc(Nc3ccc(N(C)C)cc3F)c2C#N)CC1
InChIInChI=1S/C22H27FN6O4/c1-14(2)31-22(30)33-29-9-7-16(8-10-29)32-21-17(12-24)20(25-13-26-21)27-19-6-5-15(28(3)4)11-18(19)23/h5-6,11,13-14,16H,7-10H2,1-4H3,(H,25,26,27)
InChIKeyQYVPVHLQEHJDHV-UHFFFAOYSA-N
MW458.49 g/mol
LogP3.62
Rot. Bonds7

About [4-[5-cyano-6-[4-(dimethylamino)-2-fluoroanilino]pyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate

[4-[5-cyano-6-[4-(dimethylamino)-2-fluoroanilino]pyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate (PubChem CID 68533845) has the molecular formula C22H27FN6O4 and a molecular weight of 458.49 g/mol. Its IUPAC name is [4-[5-cyano-6-[4-(dimethylamino)-2-fluoroanilino]pyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate.

Molecular Properties

Compound Name[4-[5-cyano-6-[4-(dimethylamino)-2-fluoroanilino]pyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate
PubChem CID68533845
Molecular FormulaC22H27FN6O4
Molecular Weight458.49 g/mol
Exact Mass458.21
IUPAC Name[4-[5-cyano-6-[4-(dimethylamino)-2-fluoroanilino]pyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate
SMILESCC(C)OC(=O)ON1CCC(Oc2ncnc(Nc3ccc(N(C)C)cc3F)c2C#N)CC1
InChIInChI=1S/C22H27FN6O4/c1-14(2)31-22(30)33-29-9-7-16(8-10-29)32-21-17(12-24)20(25-13-26-21)27-19-6-5-15(28(3)4)11-18(19)23/h5-6,11,13-14,16H,7-10H2,1-4H3,(H,25,26,27)
InChIKeyQYVPVHLQEHJDHV-UHFFFAOYSA-N
XLogP3.62
TPSA112.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [4-[5-cyano-6-[4-(dimethylamino)-2-fluoroanilino]pyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate?
The IUPAC name of [4-[5-cyano-6-[4-(dimethylamino)-2-fluoroanilino]pyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate (CID 68533845) is [4-[5-cyano-6-[4-(dimethylamino)-2-fluoroanilino]pyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate.
What is the SMILES notation for [4-[5-cyano-6-[4-(dimethylamino)-2-fluoroanilino]pyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate?
The canonical SMILES for [4-[5-cyano-6-[4-(dimethylamino)-2-fluoroanilino]pyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate is CC(C)OC(=O)ON1CCC(Oc2ncnc(Nc3ccc(N(C)C)cc3F)c2C#N)CC1.
What is the InChIKey of [4-[5-cyano-6-[4-(dimethylamino)-2-fluoroanilino]pyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate?
The InChIKey is QYVPVHLQEHJDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O4/c1-14(2)31-22(30)33-29-9-7-16(8-10-29)32-21-17(12-24)20(25-13-26-21)27-19-6-5-15(28(3)4)11-18(19)23/h5-6,11,13-14,16H,7-10H2,1-4H3,(H,25,26,27).
What are the key properties of [4-[5-cyano-6-[4-(dimethylamino)-2-fluoroanilino]pyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate?
[4-[5-cyano-6-[4-(dimethylamino)-2-fluoroanilino]pyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate has a molecular weight of 458.49 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-cyano-6-[4-(dimethylamino)-2-fluoroanilino]pyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate is sourced from PubChem (CID 68533845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).