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

C22H20ClF2N5OS — CID 58123404

IUPAC2-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(N3CCN(c4ccc(Cl)c(F)c4)CC3)nc(Nc3cccc(F)c3)c21
InChIInChI=1S/C22H20ClF2N5OS/c23-17-5-4-16(13-18(17)25)29-7-9-30(10-8-29)22-27-19-6-11-32(31)20(19)21(28-22)26-15-3-1-2-14(24)12-15/h1-5,12-13H,6-11H2,(H,26,27,28)
InChIKeyJPWALGBEFGNLFS-UHFFFAOYSA-N
MW475.95 g/mol
LogP4.14
Rot. Bonds4

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

2-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 58123404) has the molecular formula C22H20ClF2N5OS and a molecular weight of 475.95 g/mol. Its IUPAC name is 2-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID58123404
Molecular FormulaC22H20ClF2N5OS
Molecular Weight475.95 g/mol
Exact Mass475.10
IUPAC Name2-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(N3CCN(c4ccc(Cl)c(F)c4)CC3)nc(Nc3cccc(F)c3)c21
InChIInChI=1S/C22H20ClF2N5OS/c23-17-5-4-16(13-18(17)25)29-7-9-30(10-8-29)22-27-19-6-11-32(31)20(19)21(28-22)26-15-3-1-2-14(24)12-15/h1-5,12-13H,6-11H2,(H,26,27,28)
InChIKeyJPWALGBEFGNLFS-UHFFFAOYSA-N
XLogP4.14
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.95
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 58123404) is 2-[4-(4-chloro-3-fluorophenyl)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-(4-chloro-3-fluorophenyl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is O=S1CCc2nc(N3CCN(c4ccc(Cl)c(F)c4)CC3)nc(Nc3cccc(F)c3)c21.
What is the InChIKey of 2-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is JPWALGBEFGNLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N5OS/c23-17-5-4-16(13-18(17)25)29-7-9-30(10-8-29)22-27-19-6-11-32(31)20(19)21(28-22)26-15-3-1-2-14(24)12-15/h1-5,12-13H,6-11H2,(H,26,27,28).
What are the key properties of 2-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 475.95 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 58123404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).