4-(4-benzylpiperazin-1-yl)-5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidine

C24H23FN4S — CID 3686096

IUPAC4-(4-benzylpiperazin-1-yl)-5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidine
SMILESCc1sc2ncnc(N3CCN(Cc4ccccc4)CC3)c2c1-c1ccc(F)cc1
InChIInChI=1S/C24H23FN4S/c1-17-21(19-7-9-20(25)10-8-19)22-23(26-16-27-24(22)30-17)29-13-11-28(12-14-29)15-18-5-3-2-4-6-18/h2-10,16H,11-15H2,1H3
InChIKeyKXPHOPATZNRTNA-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.13
Rot. Bonds4

About 4-(4-benzylpiperazin-1-yl)-5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidine

4-(4-benzylpiperazin-1-yl)-5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidine (PubChem CID 3686096) has the molecular formula C24H23FN4S and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidine
PubChem CID3686096
Molecular FormulaC24H23FN4S
Molecular Weight418.54 g/mol
Exact Mass418.16
IUPAC Name4-(4-benzylpiperazin-1-yl)-5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidine
SMILESCc1sc2ncnc(N3CCN(Cc4ccccc4)CC3)c2c1-c1ccc(F)cc1
InChIInChI=1S/C24H23FN4S/c1-17-21(19-7-9-20(25)10-8-19)22-23(26-16-27-24(22)30-17)29-13-11-28(12-14-29)15-18-5-3-2-4-6-18/h2-10,16H,11-15H2,1H3
InChIKeyKXPHOPATZNRTNA-UHFFFAOYSA-N
XLogP5.13
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidine (CID 3686096) is 4-(4-benzylpiperazin-1-yl)-5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidine is Cc1sc2ncnc(N3CCN(Cc4ccccc4)CC3)c2c1-c1ccc(F)cc1.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidine?
The InChIKey is KXPHOPATZNRTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4S/c1-17-21(19-7-9-20(25)10-8-19)22-23(26-16-27-24(22)30-17)29-13-11-28(12-14-29)15-18-5-3-2-4-6-18/h2-10,16H,11-15H2,1H3.
What are the key properties of 4-(4-benzylpiperazin-1-yl)-5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidine?
4-(4-benzylpiperazin-1-yl)-5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidine has a molecular weight of 418.54 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 3686096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).