2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C23H21FN6O2S — CID 25263835

IUPAC2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(N3CCN(c4nc5ccccc5o4)CC3)nc(Nc3cccc(F)c3)c21
InChIInChI=1S/C23H21FN6O2S/c24-15-4-3-5-16(14-15)25-21-20-18(8-13-33(20)31)26-22(28-21)29-9-11-30(12-10-29)23-27-17-6-1-2-7-19(17)32-23/h1-7,14H,8-13H2,(H,25,26,28)
InChIKeyRZSSHIKFFPXFGD-UHFFFAOYSA-N
MW464.53 g/mol
LogP3.49
Rot. Bonds4

About 2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 25263835) has the molecular formula C23H21FN6O2S and a molecular weight of 464.53 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID25263835
Molecular FormulaC23H21FN6O2S
Molecular Weight464.53 g/mol
Exact Mass464.14
IUPAC Name2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(N3CCN(c4nc5ccccc5o4)CC3)nc(Nc3cccc(F)c3)c21
InChIInChI=1S/C23H21FN6O2S/c24-15-4-3-5-16(14-15)25-21-20-18(8-13-33(20)31)26-22(28-21)29-9-11-30(12-10-29)23-27-17-6-1-2-7-19(17)32-23/h1-7,14H,8-13H2,(H,25,26,28)
InChIKeyRZSSHIKFFPXFGD-UHFFFAOYSA-N
XLogP3.49
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 25263835) is 2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is O=S1CCc2nc(N3CCN(c4nc5ccccc5o4)CC3)nc(Nc3cccc(F)c3)c21.
What is the InChIKey of 2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is RZSSHIKFFPXFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O2S/c24-15-4-3-5-16(14-15)25-21-20-18(8-13-33(20)31)26-22(28-21)29-9-11-30(12-10-29)23-27-17-6-1-2-7-19(17)32-23/h1-7,14H,8-13H2,(H,25,26,28).
What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 464.53 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 25263835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).