(1-benzyl-3-tert-butylpyrazol-5-yl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone

C25H28N6OS — CID 44526192

IUPAC(1-benzyl-3-tert-butylpyrazol-5-yl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESCC(C)(C)c1cc(C(=O)N2CCN(c3ncnc4ccsc34)CC2)n(Cc2ccccc2)n1
InChIInChI=1S/C25H28N6OS/c1-25(2,3)21-15-20(31(28-21)16-18-7-5-4-6-8-18)24(32)30-12-10-29(11-13-30)23-22-19(9-14-33-22)26-17-27-23/h4-9,14-15,17H,10-13,16H2,1-3H3
InChIKeyMJJZGMBAPZRSOY-UHFFFAOYSA-N
MW460.61 g/mol
LogP4.20
Rot. Bonds4

About (1-benzyl-3-tert-butylpyrazol-5-yl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone

(1-benzyl-3-tert-butylpyrazol-5-yl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone (PubChem CID 44526192) has the molecular formula C25H28N6OS and a molecular weight of 460.61 g/mol. Its IUPAC name is (1-benzyl-3-tert-butylpyrazol-5-yl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(1-benzyl-3-tert-butylpyrazol-5-yl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone
PubChem CID44526192
Molecular FormulaC25H28N6OS
Molecular Weight460.61 g/mol
Exact Mass460.20
IUPAC Name(1-benzyl-3-tert-butylpyrazol-5-yl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESCC(C)(C)c1cc(C(=O)N2CCN(c3ncnc4ccsc34)CC2)n(Cc2ccccc2)n1
InChIInChI=1S/C25H28N6OS/c1-25(2,3)21-15-20(31(28-21)16-18-7-5-4-6-8-18)24(32)30-12-10-29(11-13-30)23-22-19(9-14-33-22)26-17-27-23/h4-9,14-15,17H,10-13,16H2,1-3H3
InChIKeyMJJZGMBAPZRSOY-UHFFFAOYSA-N
XLogP4.20
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1-benzyl-3-tert-butylpyrazol-5-yl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)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 (1-benzyl-3-tert-butylpyrazol-5-yl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of (1-benzyl-3-tert-butylpyrazol-5-yl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone (CID 44526192) is (1-benzyl-3-tert-butylpyrazol-5-yl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (1-benzyl-3-tert-butylpyrazol-5-yl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for (1-benzyl-3-tert-butylpyrazol-5-yl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone is CC(C)(C)c1cc(C(=O)N2CCN(c3ncnc4ccsc34)CC2)n(Cc2ccccc2)n1.
What is the InChIKey of (1-benzyl-3-tert-butylpyrazol-5-yl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The InChIKey is MJJZGMBAPZRSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6OS/c1-25(2,3)21-15-20(31(28-21)16-18-7-5-4-6-8-18)24(32)30-12-10-29(11-13-30)23-22-19(9-14-33-22)26-17-27-23/h4-9,14-15,17H,10-13,16H2,1-3H3.
What are the key properties of (1-benzyl-3-tert-butylpyrazol-5-yl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
(1-benzyl-3-tert-butylpyrazol-5-yl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone has a molecular weight of 460.61 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-3-tert-butylpyrazol-5-yl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 44526192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).