4-[2-(1,3-oxazol-4-ylmethoxy)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine

C19H20F3N7O2S — CID 143953434

IUPAC4-[2-(1,3-oxazol-4-ylmethoxy)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine
SMILES[H]/N=C1\CN(c2nc(OCc3cocn3)nc3sc(CCC)cc23)CCN1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C19H20F3N7O2S/c1-2-3-12-6-13-15(28-4-5-29(14(23)7-28)17(24)19(20,21)22)26-18(27-16(13)32-12)31-9-11-8-30-10-25-11/h6,8,10,23-24H,2-5,7,9H2,1H3/b23-14+,24-17+
InChIKeyCHTVFVBNYMQAGQ-ZYYGRNHMSA-N
MW467.48 g/mol
LogP3.85
Rot. Bonds6

About 4-[2-(1,3-oxazol-4-ylmethoxy)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine

4-[2-(1,3-oxazol-4-ylmethoxy)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine (PubChem CID 143953434) has the molecular formula C19H20F3N7O2S and a molecular weight of 467.48 g/mol. Its IUPAC name is 4-[2-(1,3-oxazol-4-ylmethoxy)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine.

Molecular Properties

Compound Name4-[2-(1,3-oxazol-4-ylmethoxy)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine
PubChem CID143953434
Molecular FormulaC19H20F3N7O2S
Molecular Weight467.48 g/mol
Exact Mass467.14
IUPAC Name4-[2-(1,3-oxazol-4-ylmethoxy)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine
SMILES[H]/N=C1\CN(c2nc(OCc3cocn3)nc3sc(CCC)cc23)CCN1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C19H20F3N7O2S/c1-2-3-12-6-13-15(28-4-5-29(14(23)7-28)17(24)19(20,21)22)26-18(27-16(13)32-12)31-9-11-8-30-10-25-11/h6,8,10,23-24H,2-5,7,9H2,1H3/b23-14+,24-17+
InChIKeyCHTVFVBNYMQAGQ-ZYYGRNHMSA-N
XLogP3.85
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-oxazol-4-ylmethoxy)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine?
The IUPAC name of 4-[2-(1,3-oxazol-4-ylmethoxy)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine (CID 143953434) is 4-[2-(1,3-oxazol-4-ylmethoxy)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine.
What is the SMILES notation for 4-[2-(1,3-oxazol-4-ylmethoxy)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine?
The canonical SMILES for 4-[2-(1,3-oxazol-4-ylmethoxy)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine is [H]/N=C1\CN(c2nc(OCc3cocn3)nc3sc(CCC)cc23)CCN1/C(=N/[H])C(F)(F)F.
What is the InChIKey of 4-[2-(1,3-oxazol-4-ylmethoxy)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine?
The InChIKey is CHTVFVBNYMQAGQ-ZYYGRNHMSA-N. The full InChI is InChI=1S/C19H20F3N7O2S/c1-2-3-12-6-13-15(28-4-5-29(14(23)7-28)17(24)19(20,21)22)26-18(27-16(13)32-12)31-9-11-8-30-10-25-11/h6,8,10,23-24H,2-5,7,9H2,1H3/b23-14+,24-17+.
What are the key properties of 4-[2-(1,3-oxazol-4-ylmethoxy)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine?
4-[2-(1,3-oxazol-4-ylmethoxy)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine has a molecular weight of 467.48 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-oxazol-4-ylmethoxy)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine is sourced from PubChem (CID 143953434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).