5-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine

C23H21FN4OS — CID 20964531

IUPAC5-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESCOc1ccc(N2CCN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC2)cc1
InChIInChI=1S/C23H21FN4OS/c1-29-19-8-6-18(7-9-19)27-10-12-28(13-11-27)22-21-20(14-30-23(21)26-15-25-22)16-2-4-17(24)5-3-16/h2-9,14-15H,10-13H2,1H3
InChIKeyPWGKOPJOKIXDOX-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.83
Rot. Bonds4

About 5-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine

5-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 20964531) has the molecular formula C23H21FN4OS and a molecular weight of 420.51 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID20964531
Molecular FormulaC23H21FN4OS
Molecular Weight420.51 g/mol
Exact Mass420.14
IUPAC Name5-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESCOc1ccc(N2CCN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC2)cc1
InChIInChI=1S/C23H21FN4OS/c1-29-19-8-6-18(7-9-19)27-10-12-28(13-11-27)22-21-20(14-30-23(21)26-15-25-22)16-2-4-17(24)5-3-16/h2-9,14-15H,10-13H2,1H3
InChIKeyPWGKOPJOKIXDOX-UHFFFAOYSA-N
XLogP4.83
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

Thienopyrimidine deriv. 13
CID 6539990
Thienopyrimidine deriv. 14
CID 6539991
Thienopyrimidine deriv. 15
CID 6539992
5,6-Dimethyl-4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 1999904
N-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 5157219
N-(4-methoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine hydrochloride
CID 16370450
4-[4-(3-Fluoro-4-methoxybenzyl)piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
CID 3801413
4-[4-(5-Fluoro-2-methoxybenzyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine
CID 4389209
N1-[4-(trifluoromethoxy)phenyl]-4-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 2808509
3-(Dimethylamino)-11-(4-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
CID 16118815
N-(4-methoxyphenyl)-N-methylthieno[2,3-d]pyrimidin-4-amine
CID 16666961
N-(4-methoxyphenyl)-N,7-dimethylthieno[3,2-d]pyrimidin-4-amine
CID 16666962

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 5-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine (CID 20964531) is 5-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 5-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 5-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine is COc1ccc(N2CCN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is PWGKOPJOKIXDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4OS/c1-29-19-8-6-18(7-9-19)27-10-12-28(13-11-27)22-21-20(14-30-23(21)26-15-25-22)16-2-4-17(24)5-3-16/h2-9,14-15H,10-13H2,1H3.
What are the key properties of 5-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
5-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 420.51 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 20964531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).