3-ethyl-2-[(3-fluoro-4-pyridinyl)amino]-7-(2-hydroxypropan-2-yl)thieno[3,2-d]pyrimidin-4-one

C16H17FN4O2S — CID 118724090

IUPAC3-ethyl-2-[(3-fluoro-4-pyridinyl)amino]-7-(2-hydroxypropan-2-yl)thieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(Nc2ccncc2F)nc2c(C(C)(C)O)csc2c1=O
InChIInChI=1S/C16H17FN4O2S/c1-4-21-14(22)13-12(9(8-24-13)16(2,3)23)20-15(21)19-11-5-6-18-7-10(11)17/h5-8,23H,4H2,1-3H3,(H,18,19,20)
InChIKeyXOHAWIWJMGSBAH-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.98
Rot. Bonds4

About 3-ethyl-2-[(3-fluoro-4-pyridinyl)amino]-7-(2-hydroxypropan-2-yl)thieno[3,2-d]pyrimidin-4-one

3-ethyl-2-[(3-fluoro-4-pyridinyl)amino]-7-(2-hydroxypropan-2-yl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 118724090) has the molecular formula C16H17FN4O2S and a molecular weight of 348.40 g/mol. Its IUPAC name is 3-ethyl-2-[(3-fluoro-4-pyridinyl)amino]-7-(2-hydroxypropan-2-yl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-2-[(3-fluoro-4-pyridinyl)amino]-7-(2-hydroxypropan-2-yl)thieno[3,2-d]pyrimidin-4-one
PubChem CID118724090
Molecular FormulaC16H17FN4O2S
Molecular Weight348.40 g/mol
Exact Mass348.11
IUPAC Name3-ethyl-2-[(3-fluoro-4-pyridinyl)amino]-7-(2-hydroxypropan-2-yl)thieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(Nc2ccncc2F)nc2c(C(C)(C)O)csc2c1=O
InChIInChI=1S/C16H17FN4O2S/c1-4-21-14(22)13-12(9(8-24-13)16(2,3)23)20-15(21)19-11-5-6-18-7-10(11)17/h5-8,23H,4H2,1-3H3,(H,18,19,20)
InChIKeyXOHAWIWJMGSBAH-UHFFFAOYSA-N
XLogP2.98
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(3-fluoro-4-pyridinyl)amino]-7-(2-hydroxypropan-2-yl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-2-[(3-fluoro-4-pyridinyl)amino]-7-(2-hydroxypropan-2-yl)thieno[3,2-d]pyrimidin-4-one (CID 118724090) is 3-ethyl-2-[(3-fluoro-4-pyridinyl)amino]-7-(2-hydroxypropan-2-yl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-2-[(3-fluoro-4-pyridinyl)amino]-7-(2-hydroxypropan-2-yl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-2-[(3-fluoro-4-pyridinyl)amino]-7-(2-hydroxypropan-2-yl)thieno[3,2-d]pyrimidin-4-one is CCn1c(Nc2ccncc2F)nc2c(C(C)(C)O)csc2c1=O.
What is the InChIKey of 3-ethyl-2-[(3-fluoro-4-pyridinyl)amino]-7-(2-hydroxypropan-2-yl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is XOHAWIWJMGSBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O2S/c1-4-21-14(22)13-12(9(8-24-13)16(2,3)23)20-15(21)19-11-5-6-18-7-10(11)17/h5-8,23H,4H2,1-3H3,(H,18,19,20).
What are the key properties of 3-ethyl-2-[(3-fluoro-4-pyridinyl)amino]-7-(2-hydroxypropan-2-yl)thieno[3,2-d]pyrimidin-4-one?
3-ethyl-2-[(3-fluoro-4-pyridinyl)amino]-7-(2-hydroxypropan-2-yl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 348.40 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(3-fluoro-4-pyridinyl)amino]-7-(2-hydroxypropan-2-yl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 118724090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).