1-[4-(2-amino-6-fluorothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone

C18H17ClFN5O2S — CID 46231660

IUPAC1-[4-(2-amino-6-fluorothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
SMILESNc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2cc(F)sc2n1
InChIInChI=1S/C18H17ClFN5O2S/c19-11-1-3-12(4-2-11)27-10-15(26)24-5-7-25(8-6-24)16-13-9-14(20)28-17(13)23-18(21)22-16/h1-4,9H,5-8,10H2,(H2,21,22,23)
InChIKeyUZTSXMYKBVZFOC-UHFFFAOYSA-N
MW421.89 g/mol
LogP2.79
Rot. Bonds4

About 1-[4-(2-amino-6-fluorothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone

1-[4-(2-amino-6-fluorothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (PubChem CID 46231660) has the molecular formula C18H17ClFN5O2S and a molecular weight of 421.89 g/mol. Its IUPAC name is 1-[4-(2-amino-6-fluorothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(2-amino-6-fluorothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
PubChem CID46231660
Molecular FormulaC18H17ClFN5O2S
Molecular Weight421.89 g/mol
Exact Mass421.08
IUPAC Name1-[4-(2-amino-6-fluorothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
SMILESNc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2cc(F)sc2n1
InChIInChI=1S/C18H17ClFN5O2S/c19-11-1-3-12(4-2-11)27-10-15(26)24-5-7-25(8-6-24)16-13-9-14(20)28-17(13)23-18(21)22-16/h1-4,9H,5-8,10H2,(H2,21,22,23)
InChIKeyUZTSXMYKBVZFOC-UHFFFAOYSA-N
XLogP2.79
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-6-fluorothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The IUPAC name of 1-[4-(2-amino-6-fluorothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (CID 46231660) is 1-[4-(2-amino-6-fluorothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone.
What is the SMILES notation for 1-[4-(2-amino-6-fluorothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The canonical SMILES for 1-[4-(2-amino-6-fluorothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone is Nc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2cc(F)sc2n1.
What is the InChIKey of 1-[4-(2-amino-6-fluorothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The InChIKey is UZTSXMYKBVZFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O2S/c19-11-1-3-12(4-2-11)27-10-15(26)24-5-7-25(8-6-24)16-13-9-14(20)28-17(13)23-18(21)22-16/h1-4,9H,5-8,10H2,(H2,21,22,23).
What are the key properties of 1-[4-(2-amino-6-fluorothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
1-[4-(2-amino-6-fluorothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone has a molecular weight of 421.89 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-amino-6-fluorothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone is sourced from PubChem (CID 46231660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).