[4-(6-ethyl-2-piperazin-1-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-phenylphenyl)methanone

C29H32N6OS — CID 11955422

IUPAC[4-(6-ethyl-2-piperazin-1-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N3CCNCC3)nc2s1
InChIInChI=1S/C29H32N6OS/c1-2-24-20-25-26(31-29(32-27(25)37-24)35-14-12-30-13-15-35)33-16-18-34(19-17-33)28(36)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h3-11,20,30H,2,12-19H2,1H3
InChIKeyLVTKZEJEKSQHMI-UHFFFAOYSA-N
MW512.68 g/mol
LogP4.29
Rot. Bonds5

About [4-(6-ethyl-2-piperazin-1-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-phenylphenyl)methanone

[4-(6-ethyl-2-piperazin-1-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-phenylphenyl)methanone (PubChem CID 11955422) has the molecular formula C29H32N6OS and a molecular weight of 512.68 g/mol. Its IUPAC name is [4-(6-ethyl-2-piperazin-1-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name[4-(6-ethyl-2-piperazin-1-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
PubChem CID11955422
Molecular FormulaC29H32N6OS
Molecular Weight512.68 g/mol
Exact Mass512.24
IUPAC Name[4-(6-ethyl-2-piperazin-1-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N3CCNCC3)nc2s1
InChIInChI=1S/C29H32N6OS/c1-2-24-20-25-26(31-29(32-27(25)37-24)35-14-12-30-13-15-35)33-16-18-34(19-17-33)28(36)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h3-11,20,30H,2,12-19H2,1H3
InChIKeyLVTKZEJEKSQHMI-UHFFFAOYSA-N
XLogP4.29
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.68
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-(6-ethyl-2-piperazin-1-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-phenylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(6-ethyl-2-piperazin-1-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-phenylphenyl)methanone?
The IUPAC name of [4-(6-ethyl-2-piperazin-1-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-phenylphenyl)methanone (CID 11955422) is [4-(6-ethyl-2-piperazin-1-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-phenylphenyl)methanone.
What is the SMILES notation for [4-(6-ethyl-2-piperazin-1-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-phenylphenyl)methanone?
The canonical SMILES for [4-(6-ethyl-2-piperazin-1-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-phenylphenyl)methanone is CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N3CCNCC3)nc2s1.
What is the InChIKey of [4-(6-ethyl-2-piperazin-1-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-phenylphenyl)methanone?
The InChIKey is LVTKZEJEKSQHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6OS/c1-2-24-20-25-26(31-29(32-27(25)37-24)35-14-12-30-13-15-35)33-16-18-34(19-17-33)28(36)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h3-11,20,30H,2,12-19H2,1H3.
What are the key properties of [4-(6-ethyl-2-piperazin-1-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-phenylphenyl)methanone?
[4-(6-ethyl-2-piperazin-1-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-phenylphenyl)methanone has a molecular weight of 512.68 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-ethyl-2-piperazin-1-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 11955422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).