6-ethynyl-N-[4-fluoro-2-(oxan-4-yloxy)phenyl]-5-methylthieno[2,3-d]pyrimidin-4-amine

C20H18FN3O2S — CID 89090882

IUPAC6-ethynyl-N-[4-fluoro-2-(oxan-4-yloxy)phenyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
SMILESC#Cc1sc2ncnc(Nc3ccc(F)cc3OC3CCOCC3)c2c1C
InChIInChI=1S/C20H18FN3O2S/c1-3-17-12(2)18-19(22-11-23-20(18)27-17)24-15-5-4-13(21)10-16(15)26-14-6-8-25-9-7-14/h1,4-5,10-11,14H,6-9H2,2H3,(H,22,23,24)
InChIKeyAPWRIJRZFBMPRV-UHFFFAOYSA-N
MW383.45 g/mol
LogP4.42
Rot. Bonds4

About 6-ethynyl-N-[4-fluoro-2-(oxan-4-yloxy)phenyl]-5-methylthieno[2,3-d]pyrimidin-4-amine

6-ethynyl-N-[4-fluoro-2-(oxan-4-yloxy)phenyl]-5-methylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 89090882) has the molecular formula C20H18FN3O2S and a molecular weight of 383.45 g/mol. Its IUPAC name is 6-ethynyl-N-[4-fluoro-2-(oxan-4-yloxy)phenyl]-5-methylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-ethynyl-N-[4-fluoro-2-(oxan-4-yloxy)phenyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
PubChem CID89090882
Molecular FormulaC20H18FN3O2S
Molecular Weight383.45 g/mol
Exact Mass383.11
IUPAC Name6-ethynyl-N-[4-fluoro-2-(oxan-4-yloxy)phenyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
SMILESC#Cc1sc2ncnc(Nc3ccc(F)cc3OC3CCOCC3)c2c1C
InChIInChI=1S/C20H18FN3O2S/c1-3-17-12(2)18-19(22-11-23-20(18)27-17)24-15-5-4-13(21)10-16(15)26-14-6-8-25-9-7-14/h1,4-5,10-11,14H,6-9H2,2H3,(H,22,23,24)
InChIKeyAPWRIJRZFBMPRV-UHFFFAOYSA-N
XLogP4.42
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-N-[4-fluoro-2-(oxan-4-yloxy)phenyl]-5-methylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-ethynyl-N-[4-fluoro-2-(oxan-4-yloxy)phenyl]-5-methylthieno[2,3-d]pyrimidin-4-amine (CID 89090882) is 6-ethynyl-N-[4-fluoro-2-(oxan-4-yloxy)phenyl]-5-methylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-ethynyl-N-[4-fluoro-2-(oxan-4-yloxy)phenyl]-5-methylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-ethynyl-N-[4-fluoro-2-(oxan-4-yloxy)phenyl]-5-methylthieno[2,3-d]pyrimidin-4-amine is C#Cc1sc2ncnc(Nc3ccc(F)cc3OC3CCOCC3)c2c1C.
What is the InChIKey of 6-ethynyl-N-[4-fluoro-2-(oxan-4-yloxy)phenyl]-5-methylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is APWRIJRZFBMPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2S/c1-3-17-12(2)18-19(22-11-23-20(18)27-17)24-15-5-4-13(21)10-16(15)26-14-6-8-25-9-7-14/h1,4-5,10-11,14H,6-9H2,2H3,(H,22,23,24).
What are the key properties of 6-ethynyl-N-[4-fluoro-2-(oxan-4-yloxy)phenyl]-5-methylthieno[2,3-d]pyrimidin-4-amine?
6-ethynyl-N-[4-fluoro-2-(oxan-4-yloxy)phenyl]-5-methylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 383.45 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-N-[4-fluoro-2-(oxan-4-yloxy)phenyl]-5-methylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 89090882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).