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

C24H21FN4O2S — CID 1277328

IUPAC4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine
SMILESFc1ccc(-c2csc3ncnc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)c23)cc1
InChIInChI=1S/C24H21FN4O2S/c25-18-4-2-17(3-5-18)19-13-32-24-22(19)23(26-14-27-24)29-9-7-28(8-10-29)12-16-1-6-20-21(11-16)31-15-30-20/h1-6,11,13-14H,7-10,12,15H2
InChIKeyXQJUKGXQVFARFN-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.55
Rot. Bonds4

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

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine (PubChem CID 1277328) has the molecular formula C24H21FN4O2S and a molecular weight of 448.52 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine
PubChem CID1277328
Molecular FormulaC24H21FN4O2S
Molecular Weight448.52 g/mol
Exact Mass448.14
IUPAC Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine
SMILESFc1ccc(-c2csc3ncnc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)c23)cc1
InChIInChI=1S/C24H21FN4O2S/c25-18-4-2-17(3-5-18)19-13-32-24-22(19)23(26-14-27-24)29-9-7-28(8-10-29)12-16-1-6-20-21(11-16)31-15-30-20/h1-6,11,13-14H,7-10,12,15H2
InChIKeyXQJUKGXQVFARFN-UHFFFAOYSA-N
XLogP4.55
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine with MolForge

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Related Compounds

5-(4-fluorophenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 16553323
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-fluoroquinazoline
CID 24742053
4-(4-benzylpiperazin-1-yl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine
CID 16553301
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5-diamine
CID 19153627
4-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]phenol
CID 29196418
4-(4-benzylpiperazin-1-yl)-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine
CID 1189434
1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]azepane
CID 112863027
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone
CID 46344641
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-ethylquinazoline
CID 21002637
1-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dichloro-2-pyridinyl)piperazine
CID 17405853
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone
CID 24789937

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine (CID 1277328) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine is Fc1ccc(-c2csc3ncnc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)c23)cc1.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine?
The InChIKey is XQJUKGXQVFARFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2S/c25-18-4-2-17(3-5-18)19-13-32-24-22(19)23(26-14-27-24)29-9-7-28(8-10-29)12-16-1-6-20-21(11-16)31-15-30-20/h1-6,11,13-14H,7-10,12,15H2.
What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine?
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine has a molecular weight of 448.52 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 1277328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).