propan-2-yl 6-[[6-(4-ethyl-2-fluoroanilino)-5-fluoropyrimidin-4-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate

C23H28F2N4O3 — CID 58061873

IUPACpropan-2-yl 6-[[6-(4-ethyl-2-fluoroanilino)-5-fluoropyrimidin-4-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCCc1ccc(Nc2ncnc(OCC34CCN(C(=O)OC(C)C)CC3C4)c2F)c(F)c1
InChIInChI=1S/C23H28F2N4O3/c1-4-15-5-6-18(17(24)9-15)28-20-19(25)21(27-13-26-20)31-12-23-7-8-29(11-16(23)10-23)22(30)32-14(2)3/h5-6,9,13-14,16H,4,7-8,10-12H2,1-3H3,(H,26,27,28)
InChIKeyFXXRPXRRMRRKMA-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.70
Rot. Bonds7

About propan-2-yl 6-[[6-(4-ethyl-2-fluoroanilino)-5-fluoropyrimidin-4-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate

propan-2-yl 6-[[6-(4-ethyl-2-fluoroanilino)-5-fluoropyrimidin-4-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 58061873) has the molecular formula C23H28F2N4O3 and a molecular weight of 446.50 g/mol. Its IUPAC name is propan-2-yl 6-[[6-(4-ethyl-2-fluoroanilino)-5-fluoropyrimidin-4-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-[[6-(4-ethyl-2-fluoroanilino)-5-fluoropyrimidin-4-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID58061873
Molecular FormulaC23H28F2N4O3
Molecular Weight446.50 g/mol
Exact Mass446.21
IUPAC Namepropan-2-yl 6-[[6-(4-ethyl-2-fluoroanilino)-5-fluoropyrimidin-4-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCCc1ccc(Nc2ncnc(OCC34CCN(C(=O)OC(C)C)CC3C4)c2F)c(F)c1
InChIInChI=1S/C23H28F2N4O3/c1-4-15-5-6-18(17(24)9-15)28-20-19(25)21(27-13-26-20)31-12-23-7-8-29(11-16(23)10-23)22(30)32-14(2)3/h5-6,9,13-14,16H,4,7-8,10-12H2,1-3H3,(H,26,27,28)
InChIKeyFXXRPXRRMRRKMA-UHFFFAOYSA-N
XLogP4.70
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-[[6-(4-ethyl-2-fluoroanilino)-5-fluoropyrimidin-4-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of propan-2-yl 6-[[6-(4-ethyl-2-fluoroanilino)-5-fluoropyrimidin-4-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 58061873) is propan-2-yl 6-[[6-(4-ethyl-2-fluoroanilino)-5-fluoropyrimidin-4-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for propan-2-yl 6-[[6-(4-ethyl-2-fluoroanilino)-5-fluoropyrimidin-4-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for propan-2-yl 6-[[6-(4-ethyl-2-fluoroanilino)-5-fluoropyrimidin-4-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is CCc1ccc(Nc2ncnc(OCC34CCN(C(=O)OC(C)C)CC3C4)c2F)c(F)c1.
What is the InChIKey of propan-2-yl 6-[[6-(4-ethyl-2-fluoroanilino)-5-fluoropyrimidin-4-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is FXXRPXRRMRRKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N4O3/c1-4-15-5-6-18(17(24)9-15)28-20-19(25)21(27-13-26-20)31-12-23-7-8-29(11-16(23)10-23)22(30)32-14(2)3/h5-6,9,13-14,16H,4,7-8,10-12H2,1-3H3,(H,26,27,28).
What are the key properties of propan-2-yl 6-[[6-(4-ethyl-2-fluoroanilino)-5-fluoropyrimidin-4-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
propan-2-yl 6-[[6-(4-ethyl-2-fluoroanilino)-5-fluoropyrimidin-4-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 446.50 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-[[6-(4-ethyl-2-fluoroanilino)-5-fluoropyrimidin-4-yl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 58061873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).