5-[4-cyclobutyl-2-fluoro-3-(5-methylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]pyrazin-2-amine

C21H18FN5OS — CID 90310650

IUPAC5-[4-cyclobutyl-2-fluoro-3-(5-methylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]pyrazin-2-amine
SMILESCc1csc2ncnc(Oc3c(C4CCC4)ccc(-c4cnc(N)cn4)c3F)c12
InChIInChI=1S/C21H18FN5OS/c1-11-9-29-21-17(11)20(26-10-27-21)28-19-13(12-3-2-4-12)5-6-14(18(19)22)15-7-25-16(23)8-24-15/h5-10,12H,2-4H2,1H3,(H2,23,25)
InChIKeyRKNYHKWZHUXCAT-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.24
Rot. Bonds4

About 5-[4-cyclobutyl-2-fluoro-3-(5-methylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]pyrazin-2-amine

5-[4-cyclobutyl-2-fluoro-3-(5-methylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]pyrazin-2-amine (PubChem CID 90310650) has the molecular formula C21H18FN5OS and a molecular weight of 407.47 g/mol. Its IUPAC name is 5-[4-cyclobutyl-2-fluoro-3-(5-methylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]pyrazin-2-amine.

Molecular Properties

Compound Name5-[4-cyclobutyl-2-fluoro-3-(5-methylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]pyrazin-2-amine
PubChem CID90310650
Molecular FormulaC21H18FN5OS
Molecular Weight407.47 g/mol
Exact Mass407.12
IUPAC Name5-[4-cyclobutyl-2-fluoro-3-(5-methylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]pyrazin-2-amine
SMILESCc1csc2ncnc(Oc3c(C4CCC4)ccc(-c4cnc(N)cn4)c3F)c12
InChIInChI=1S/C21H18FN5OS/c1-11-9-29-21-17(11)20(26-10-27-21)28-19-13(12-3-2-4-12)5-6-14(18(19)22)15-7-25-16(23)8-24-15/h5-10,12H,2-4H2,1H3,(H2,23,25)
InChIKeyRKNYHKWZHUXCAT-UHFFFAOYSA-N
XLogP5.24
TPSA86.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-cyclobutyl-2-fluoro-3-(5-methylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]pyrazin-2-amine?
The IUPAC name of 5-[4-cyclobutyl-2-fluoro-3-(5-methylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]pyrazin-2-amine (CID 90310650) is 5-[4-cyclobutyl-2-fluoro-3-(5-methylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]pyrazin-2-amine.
What is the SMILES notation for 5-[4-cyclobutyl-2-fluoro-3-(5-methylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]pyrazin-2-amine?
The canonical SMILES for 5-[4-cyclobutyl-2-fluoro-3-(5-methylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]pyrazin-2-amine is Cc1csc2ncnc(Oc3c(C4CCC4)ccc(-c4cnc(N)cn4)c3F)c12.
What is the InChIKey of 5-[4-cyclobutyl-2-fluoro-3-(5-methylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]pyrazin-2-amine?
The InChIKey is RKNYHKWZHUXCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5OS/c1-11-9-29-21-17(11)20(26-10-27-21)28-19-13(12-3-2-4-12)5-6-14(18(19)22)15-7-25-16(23)8-24-15/h5-10,12H,2-4H2,1H3,(H2,23,25).
What are the key properties of 5-[4-cyclobutyl-2-fluoro-3-(5-methylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]pyrazin-2-amine?
5-[4-cyclobutyl-2-fluoro-3-(5-methylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]pyrazin-2-amine has a molecular weight of 407.47 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-cyclobutyl-2-fluoro-3-(5-methylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]pyrazin-2-amine is sourced from PubChem (CID 90310650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).