4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine

C19H21FN4OS — CID 133407850

IUPAC4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine
SMILESCOc1ccc(CN2CCN(c3ncnc4sc(C)cc34)CC2)cc1F
InChIInChI=1S/C19H21FN4OS/c1-13-9-15-18(21-12-22-19(15)26-13)24-7-5-23(6-8-24)11-14-3-4-17(25-2)16(20)10-14/h3-4,9-10,12H,5-8,11H2,1-2H3
InChIKeyNHORVULMOJFHEB-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.47
Rot. Bonds4

About 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine

4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine (PubChem CID 133407850) has the molecular formula C19H21FN4OS and a molecular weight of 372.47 g/mol. Its IUPAC name is 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine
PubChem CID133407850
Molecular FormulaC19H21FN4OS
Molecular Weight372.47 g/mol
Exact Mass372.14
IUPAC Name4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine
SMILESCOc1ccc(CN2CCN(c3ncnc4sc(C)cc34)CC2)cc1F
InChIInChI=1S/C19H21FN4OS/c1-13-9-15-18(21-12-22-19(15)26-13)24-7-5-23(6-8-24)11-14-3-4-17(25-2)16(20)10-14/h3-4,9-10,12H,5-8,11H2,1-2H3
InChIKeyNHORVULMOJFHEB-UHFFFAOYSA-N
XLogP3.47
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine (CID 133407850) is 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine is COc1ccc(CN2CCN(c3ncnc4sc(C)cc34)CC2)cc1F.
What is the InChIKey of 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine?
The InChIKey is NHORVULMOJFHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4OS/c1-13-9-15-18(21-12-22-19(15)26-13)24-7-5-23(6-8-24)11-14-3-4-17(25-2)16(20)10-14/h3-4,9-10,12H,5-8,11H2,1-2H3.
What are the key properties of 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine?
4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine has a molecular weight of 372.47 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 133407850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).