4-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine

C21H18BrN5S — CID 55680748

IUPAC4-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine
SMILESBrc1ccc(N2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)nc1
InChIInChI=1S/C21H18BrN5S/c22-16-6-7-18(23-12-16)26-8-10-27(11-9-26)20-19-17(15-4-2-1-3-5-15)13-28-21(19)25-14-24-20/h1-7,12-14H,8-11H2
InChIKeyZZSHTYDFHIIJDY-UHFFFAOYSA-N
MW452.38 g/mol
LogP4.84
Rot. Bonds3

About 4-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine

4-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine (PubChem CID 55680748) has the molecular formula C21H18BrN5S and a molecular weight of 452.38 g/mol. Its IUPAC name is 4-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine
PubChem CID55680748
Molecular FormulaC21H18BrN5S
Molecular Weight452.38 g/mol
Exact Mass451.05
IUPAC Name4-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine
SMILESBrc1ccc(N2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)nc1
InChIInChI=1S/C21H18BrN5S/c22-16-6-7-18(23-12-16)26-8-10-27(11-9-26)20-19-17(15-4-2-1-3-5-15)13-28-21(19)25-14-24-20/h1-7,12-14H,8-11H2
InChIKeyZZSHTYDFHIIJDY-UHFFFAOYSA-N
XLogP4.84
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine (CID 55680748) is 4-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine is Brc1ccc(N2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)nc1.
What is the InChIKey of 4-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine?
The InChIKey is ZZSHTYDFHIIJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5S/c22-16-6-7-18(23-12-16)26-8-10-27(11-9-26)20-19-17(15-4-2-1-3-5-15)13-28-21(19)25-14-24-20/h1-7,12-14H,8-11H2.
What are the key properties of 4-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine?
4-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine has a molecular weight of 452.38 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 55680748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).