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

C23H23F2N5OS — CID 143795810

IUPAC3-fluoro-N-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]methyl]aniline
SMILESO=S1CCc2nc(N3CCN(c4cccc(F)c4)CC3)nc(CNc3cccc(F)c3)c21
InChIInChI=1S/C23H23F2N5OS/c24-16-3-1-5-18(13-16)26-15-21-22-20(7-12-32(22)31)27-23(28-21)30-10-8-29(9-11-30)19-6-2-4-17(25)14-19/h1-6,13-14,26H,7-12,15H2
InChIKeyAFCXLIMHTAASEC-UHFFFAOYSA-N
MW455.53 g/mol
LogP3.36
Rot. Bonds5

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

3-fluoro-N-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]methyl]aniline (PubChem CID 143795810) has the molecular formula C23H23F2N5OS and a molecular weight of 455.53 g/mol. Its IUPAC name is 3-fluoro-N-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]methyl]aniline.

Molecular Properties

Compound Name3-fluoro-N-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]methyl]aniline
PubChem CID143795810
Molecular FormulaC23H23F2N5OS
Molecular Weight455.53 g/mol
Exact Mass455.16
IUPAC Name3-fluoro-N-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]methyl]aniline
SMILESO=S1CCc2nc(N3CCN(c4cccc(F)c4)CC3)nc(CNc3cccc(F)c3)c21
InChIInChI=1S/C23H23F2N5OS/c24-16-3-1-5-18(13-16)26-15-21-22-20(7-12-32(22)31)27-23(28-21)30-10-8-29(9-11-30)19-6-2-4-17(25)14-19/h1-6,13-14,26H,7-12,15H2
InChIKeyAFCXLIMHTAASEC-UHFFFAOYSA-N
XLogP3.36
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(3,5-dichlorophenyl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 58123393
2-chloro-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 162073680
2-chloro-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(3-fluorophenyl)-5-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methane
CID 159404771
N-(3-fluorophenyl)-5-oxo-2-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 90360912
2-[4-(3-methylphenyl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 42606657
2-[3-[(4-chloro-3-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 58154236
2-[4-(4-aminophenyl)piperazin-1-yl]-N-(3-chlorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 66736249
2-[3-(4-bromo-N-ethylanilino)pyrrolidin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 70794432
2-[4-(4-chlorophenyl)piperazin-1-yl]-4-piperidin-1-yl-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide
CID 59475908
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-(3-fluorophenyl)-5-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 77461271
2-[[(5R)-2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
CID 123735121
2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-fluoro-3-methylbutan-1-ol
CID 59708448

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]methyl]aniline?
The IUPAC name of 3-fluoro-N-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]methyl]aniline (CID 143795810) is 3-fluoro-N-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]methyl]aniline.
What is the SMILES notation for 3-fluoro-N-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]methyl]aniline?
The canonical SMILES for 3-fluoro-N-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]methyl]aniline is O=S1CCc2nc(N3CCN(c4cccc(F)c4)CC3)nc(CNc3cccc(F)c3)c21.
What is the InChIKey of 3-fluoro-N-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]methyl]aniline?
The InChIKey is AFCXLIMHTAASEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5OS/c24-16-3-1-5-18(13-16)26-15-21-22-20(7-12-32(22)31)27-23(28-21)30-10-8-29(9-11-30)19-6-2-4-17(25)14-19/h1-6,13-14,26H,7-12,15H2.
What are the key properties of 3-fluoro-N-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]methyl]aniline?
3-fluoro-N-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]methyl]aniline has a molecular weight of 455.53 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]methyl]aniline is sourced from PubChem (CID 143795810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).