2-[4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]benzonitrile

C23H21FN6OS — CID 58123425

IUPAC2-[4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(c2nc3c(c(Nc4cccc(F)c4)n2)S(=O)CC3)CC1
InChIInChI=1S/C23H21FN6OS/c24-17-5-3-6-18(14-17)26-22-21-19(8-13-32(21)31)27-23(28-22)30-11-9-29(10-12-30)20-7-2-1-4-16(20)15-25/h1-7,14H,8-13H2,(H,26,27,28)
InChIKeyUYSHSEWGGSIHMT-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.22
Rot. Bonds4

About 2-[4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]benzonitrile

2-[4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]benzonitrile (PubChem CID 58123425) has the molecular formula C23H21FN6OS and a molecular weight of 448.53 g/mol. Its IUPAC name is 2-[4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]benzonitrile
PubChem CID58123425
Molecular FormulaC23H21FN6OS
Molecular Weight448.53 g/mol
Exact Mass448.15
IUPAC Name2-[4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(c2nc3c(c(Nc4cccc(F)c4)n2)S(=O)CC3)CC1
InChIInChI=1S/C23H21FN6OS/c24-17-5-3-6-18(14-17)26-22-21-19(8-13-32(21)31)27-23(28-22)30-11-9-29(10-12-30)20-7-2-1-4-16(20)15-25/h1-7,14H,8-13H2,(H,26,27,28)
InChIKeyUYSHSEWGGSIHMT-UHFFFAOYSA-N
XLogP3.22
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]benzonitrile (CID 58123425) is 2-[4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]benzonitrile is N#Cc1ccccc1N1CCN(c2nc3c(c(Nc4cccc(F)c4)n2)S(=O)CC3)CC1.
What is the InChIKey of 2-[4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]benzonitrile?
The InChIKey is UYSHSEWGGSIHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6OS/c24-17-5-3-6-18(14-17)26-22-21-19(8-13-32(21)31)27-23(28-22)30-11-9-29(10-12-30)20-7-2-1-4-16(20)15-25/h1-7,14H,8-13H2,(H,26,27,28).
What are the key properties of 2-[4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]benzonitrile?
2-[4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]benzonitrile has a molecular weight of 448.53 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 58123425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).