[4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone

C20H21FN4O2S — CID 131980351

IUPAC[4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone
SMILESCOc1cc(F)ccc1Nc1ncnc2sc(C(=O)N3CCCCC3)c(C)c12
InChIInChI=1S/C20H21FN4O2S/c1-12-16-18(24-14-7-6-13(21)10-15(14)27-2)22-11-23-19(16)28-17(12)20(26)25-8-4-3-5-9-25/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,22,23,24)
InChIKeyHTVMBCDMXMKUHX-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.52
Rot. Bonds4

About [4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone

[4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone (PubChem CID 131980351) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is [4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone
PubChem CID131980351
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Name[4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone
SMILESCOc1cc(F)ccc1Nc1ncnc2sc(C(=O)N3CCCCC3)c(C)c12
InChIInChI=1S/C20H21FN4O2S/c1-12-16-18(24-14-7-6-13(21)10-15(14)27-2)22-11-23-19(16)28-17(12)20(26)25-8-4-3-5-9-25/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,22,23,24)
InChIKeyHTVMBCDMXMKUHX-UHFFFAOYSA-N
XLogP4.52
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone?
The IUPAC name of [4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone (CID 131980351) is [4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone is COc1cc(F)ccc1Nc1ncnc2sc(C(=O)N3CCCCC3)c(C)c12.
What is the InChIKey of [4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone?
The InChIKey is HTVMBCDMXMKUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c1-12-16-18(24-14-7-6-13(21)10-15(14)27-2)22-11-23-19(16)28-17(12)20(26)25-8-4-3-5-9-25/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,22,23,24).
What are the key properties of [4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone?
[4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone has a molecular weight of 400.48 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 131980351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).