5-(4-chlorophenyl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine

C24H23ClN4S — CID 20964589

IUPAC5-(4-chlorophenyl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESCc1cccc(N2CCN(c3ncnc4scc(-c5ccc(Cl)cc5)c34)CC2C)c1
InChIInChI=1S/C24H23ClN4S/c1-16-4-3-5-20(12-16)29-11-10-28(13-17(29)2)23-22-21(14-30-24(22)27-15-26-23)18-6-8-19(25)9-7-18/h3-9,12,14-15,17H,10-11,13H2,1-2H3
InChIKeyVUQFHBFHRLBVQR-UHFFFAOYSA-N
MW435.00 g/mol
LogP6.04
Rot. Bonds3

About 5-(4-chlorophenyl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine

5-(4-chlorophenyl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 20964589) has the molecular formula C24H23ClN4S and a molecular weight of 435.00 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID20964589
Molecular FormulaC24H23ClN4S
Molecular Weight435.00 g/mol
Exact Mass434.13
IUPAC Name5-(4-chlorophenyl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESCc1cccc(N2CCN(c3ncnc4scc(-c5ccc(Cl)cc5)c34)CC2C)c1
InChIInChI=1S/C24H23ClN4S/c1-16-4-3-5-20(12-16)29-11-10-28(13-17(29)2)23-22-21(14-30-24(22)27-15-26-23)18-6-8-19(25)9-7-18/h3-9,12,14-15,17H,10-11,13H2,1-2H3
InChIKeyVUQFHBFHRLBVQR-UHFFFAOYSA-N
XLogP6.04
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.00
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 5-(4-chlorophenyl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine (CID 20964589) is 5-(4-chlorophenyl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 5-(4-chlorophenyl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 5-(4-chlorophenyl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine is Cc1cccc(N2CCN(c3ncnc4scc(-c5ccc(Cl)cc5)c34)CC2C)c1.
What is the InChIKey of 5-(4-chlorophenyl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is VUQFHBFHRLBVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4S/c1-16-4-3-5-20(12-16)29-11-10-28(13-17(29)2)23-22-21(14-30-24(22)27-15-26-23)18-6-8-19(25)9-7-18/h3-9,12,14-15,17H,10-11,13H2,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
5-(4-chlorophenyl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 435.00 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 20964589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).