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

C20H22FN5O2S — CID 138580820

IUPAC[4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cc(F)ccc1Nc1ncnc2sc(C(=O)N3CCN(C)CC3)c(C)c12
InChIInChI=1S/C20H22FN5O2S/c1-12-16-18(24-14-5-4-13(21)10-15(14)28-3)22-11-23-19(16)29-17(12)20(27)26-8-6-25(2)7-9-26/h4-5,10-11H,6-9H2,1-3H3,(H,22,23,24)
InChIKeyGWCKSTFSCWVVLD-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.28
Rot. Bonds4

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

[4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 138580820) has the molecular formula C20H22FN5O2S and a molecular weight of 415.49 g/mol. Its IUPAC name is [4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID138580820
Molecular FormulaC20H22FN5O2S
Molecular Weight415.49 g/mol
Exact Mass415.15
IUPAC Name[4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cc(F)ccc1Nc1ncnc2sc(C(=O)N3CCN(C)CC3)c(C)c12
InChIInChI=1S/C20H22FN5O2S/c1-12-16-18(24-14-5-4-13(21)10-15(14)28-3)22-11-23-19(16)29-17(12)20(27)26-8-6-25(2)7-9-26/h4-5,10-11H,6-9H2,1-3H3,(H,22,23,24)
InChIKeyGWCKSTFSCWVVLD-UHFFFAOYSA-N
XLogP3.28
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone (CID 138580820) is [4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone is COc1cc(F)ccc1Nc1ncnc2sc(C(=O)N3CCN(C)CC3)c(C)c12.
What is the InChIKey of [4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is GWCKSTFSCWVVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2S/c1-12-16-18(24-14-5-4-13(21)10-15(14)28-3)22-11-23-19(16)29-17(12)20(27)26-8-6-25(2)7-9-26/h4-5,10-11H,6-9H2,1-3H3,(H,22,23,24).
What are the key properties of [4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone?
[4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 415.49 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 138580820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).