ethyl 3-[[2-chloro-6-(5-cyclopropylthiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

C22H25ClFN3O2S — CID 175888166

IUPACethyl 3-[[2-chloro-6-(5-cyclopropylthiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)C1C2CCC(CC2)C1Nc1nc(Cl)nc(-c2ccc(C3CC3)s2)c1F
InChIInChI=1S/C22H25ClFN3O2S/c1-2-29-21(28)16-12-5-7-13(8-6-12)18(16)25-20-17(24)19(26-22(23)27-20)15-10-9-14(30-15)11-3-4-11/h9-13,16,18H,2-8H2,1H3,(H,25,26,27)
InChIKeyKCDGDPGGBVHDQH-UHFFFAOYSA-N
MW449.98 g/mol
LogP5.65
Rot. Bonds6

About ethyl 3-[[2-chloro-6-(5-cyclopropylthiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

ethyl 3-[[2-chloro-6-(5-cyclopropylthiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 175888166) has the molecular formula C22H25ClFN3O2S and a molecular weight of 449.98 g/mol. Its IUPAC name is ethyl 3-[[2-chloro-6-(5-cyclopropylthiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-chloro-6-(5-cyclopropylthiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID175888166
Molecular FormulaC22H25ClFN3O2S
Molecular Weight449.98 g/mol
Exact Mass449.13
IUPAC Nameethyl 3-[[2-chloro-6-(5-cyclopropylthiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)C1C2CCC(CC2)C1Nc1nc(Cl)nc(-c2ccc(C3CC3)s2)c1F
InChIInChI=1S/C22H25ClFN3O2S/c1-2-29-21(28)16-12-5-7-13(8-6-12)18(16)25-20-17(24)19(26-22(23)27-20)15-10-9-14(30-15)11-3-4-11/h9-13,16,18H,2-8H2,1H3,(H,25,26,27)
InChIKeyKCDGDPGGBVHDQH-UHFFFAOYSA-N
XLogP5.65
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.98
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-chloro-6-(5-cyclopropylthiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethyl 3-[[2-chloro-6-(5-cyclopropylthiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 175888166) is ethyl 3-[[2-chloro-6-(5-cyclopropylthiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-chloro-6-(5-cyclopropylthiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-chloro-6-(5-cyclopropylthiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)C1C2CCC(CC2)C1Nc1nc(Cl)nc(-c2ccc(C3CC3)s2)c1F.
What is the InChIKey of ethyl 3-[[2-chloro-6-(5-cyclopropylthiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is KCDGDPGGBVHDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O2S/c1-2-29-21(28)16-12-5-7-13(8-6-12)18(16)25-20-17(24)19(26-22(23)27-20)15-10-9-14(30-15)11-3-4-11/h9-13,16,18H,2-8H2,1H3,(H,25,26,27).
What are the key properties of ethyl 3-[[2-chloro-6-(5-cyclopropylthiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
ethyl 3-[[2-chloro-6-(5-cyclopropylthiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 449.98 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-chloro-6-(5-cyclopropylthiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 175888166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).