1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone

C17H19FN4O2S — CID 129355599

IUPAC1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
SMILESCCc1ncnc(O[C@@H]2CCN(C(=O)CSc3ccncc3)C2)c1F
InChIInChI=1S/C17H19FN4O2S/c1-2-14-16(18)17(21-11-20-14)24-12-5-8-22(9-12)15(23)10-25-13-3-6-19-7-4-13/h3-4,6-7,11-12H,2,5,8-10H2,1H3/t12-/m1/s1
InChIKeyLRWDCHMVCBGZDE-GFCCVEGCSA-N
MW362.43 g/mol
LogP2.35
Rot. Bonds6

About 1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone

1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone (PubChem CID 129355599) has the molecular formula C17H19FN4O2S and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone.

Molecular Properties

Compound Name1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
PubChem CID129355599
Molecular FormulaC17H19FN4O2S
Molecular Weight362.43 g/mol
Exact Mass362.12
IUPAC Name1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
SMILESCCc1ncnc(O[C@@H]2CCN(C(=O)CSc3ccncc3)C2)c1F
InChIInChI=1S/C17H19FN4O2S/c1-2-14-16(18)17(21-11-20-14)24-12-5-8-22(9-12)15(23)10-25-13-3-6-19-7-4-13/h3-4,6-7,11-12H,2,5,8-10H2,1H3/t12-/m1/s1
InChIKeyLRWDCHMVCBGZDE-GFCCVEGCSA-N
XLogP2.35
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone?
The IUPAC name of 1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone (CID 129355599) is 1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone.
What is the SMILES notation for 1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone?
The canonical SMILES for 1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone is CCc1ncnc(O[C@@H]2CCN(C(=O)CSc3ccncc3)C2)c1F.
What is the InChIKey of 1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone?
The InChIKey is LRWDCHMVCBGZDE-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H19FN4O2S/c1-2-14-16(18)17(21-11-20-14)24-12-5-8-22(9-12)15(23)10-25-13-3-6-19-7-4-13/h3-4,6-7,11-12H,2,5,8-10H2,1H3/t12-/m1/s1.
What are the key properties of 1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone?
1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone has a molecular weight of 362.43 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone is sourced from PubChem (CID 129355599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).