3-[[6-(1-benzothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C21H19ClFN3O2S — CID 137351804

IUPAC3-[[6-(1-benzothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1nc(Cl)nc(-c2cc3ccccc3s2)c1F
InChIInChI=1S/C21H19ClFN3O2S/c22-21-25-18(14-9-12-3-1-2-4-13(12)29-14)16(23)19(26-21)24-17-11-7-5-10(6-8-11)15(17)20(27)28/h1-4,9-11,15,17H,5-8H2,(H,27,28)(H,24,25,26)
InChIKeyZHFCJBZENFUTDV-UHFFFAOYSA-N
MW431.92 g/mol
LogP5.45
Rot. Bonds4

About 3-[[6-(1-benzothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[6-(1-benzothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 137351804) has the molecular formula C21H19ClFN3O2S and a molecular weight of 431.92 g/mol. Its IUPAC name is 3-[[6-(1-benzothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[6-(1-benzothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID137351804
Molecular FormulaC21H19ClFN3O2S
Molecular Weight431.92 g/mol
Exact Mass431.09
IUPAC Name3-[[6-(1-benzothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1nc(Cl)nc(-c2cc3ccccc3s2)c1F
InChIInChI=1S/C21H19ClFN3O2S/c22-21-25-18(14-9-12-3-1-2-4-13(12)29-14)16(23)19(26-21)24-17-11-7-5-10(6-8-11)15(17)20(27)28/h1-4,9-11,15,17H,5-8H2,(H,27,28)(H,24,25,26)
InChIKeyZHFCJBZENFUTDV-UHFFFAOYSA-N
XLogP5.45
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.92
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(1-benzothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[6-(1-benzothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 137351804) is 3-[[6-(1-benzothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[6-(1-benzothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[6-(1-benzothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1nc(Cl)nc(-c2cc3ccccc3s2)c1F.
What is the InChIKey of 3-[[6-(1-benzothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is ZHFCJBZENFUTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O2S/c22-21-25-18(14-9-12-3-1-2-4-13(12)29-14)16(23)19(26-21)24-17-11-7-5-10(6-8-11)15(17)20(27)28/h1-4,9-11,15,17H,5-8H2,(H,27,28)(H,24,25,26).
What are the key properties of 3-[[6-(1-benzothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[6-(1-benzothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 431.92 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(1-benzothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 137351804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).