About [4-[1-benzothiophen-3-ylmethyl(methyl)amino]piperidin-1-yl]-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]methanone
[4-[1-benzothiophen-3-ylmethyl(methyl)amino]piperidin-1-yl]-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]methanone (PubChem CID 59274889) has the molecular formula C33H33FN6OS
and a molecular weight of 580.73 g/mol. Its IUPAC name is [4-[1-benzothiophen-3-ylmethyl(methyl)amino]piperidin-1-yl]-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]methanone.
Molecular Properties
| Compound Name | [4-[1-benzothiophen-3-ylmethyl(methyl)amino]piperidin-1-yl]-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]methanone |
|---|
| PubChem CID | 59274889 |
|---|
| Molecular Formula | C33H33FN6OS |
|---|
| Molecular Weight | 580.73 g/mol |
|---|
| Exact Mass | 580.24 |
|---|
| IUPAC Name | [4-[1-benzothiophen-3-ylmethyl(methyl)amino]piperidin-1-yl]-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]methanone |
|---|
| SMILES | Cc1cc(Nc2ccnc(Nc3ccc(C(=O)N4CCC(N(C)Cc5csc6ccccc56)CC4)cc3)n2)ccc1F |
|---|
| InChI | InChI=1S/C33H33FN6OS/c1-22-19-26(11-12-29(22)34)36-31-13-16-35-33(38-31)37-25-9-7-23(8-10-25)32(41)40-17-14-27(15-18-40)39(2)20-24-21-42-30-6-4-3-5-28(24)30/h3-13,16,19,21,27H,14-15,17-18,20H2,1-2H3,(H2,35,36,37,38) |
|---|
| InChIKey | RUIBPIAZBNDIAL-UHFFFAOYSA-N |
|---|
| XLogP | 7.36 |
|---|
| TPSA | 73.39 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 580.73 |
| LogP ≤ 5 | 7.36 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze [4-[1-benzothiophen-3-ylmethyl(methyl)amino]piperidin-1-yl]-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]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-[1-benzothiophen-3-ylmethyl(methyl)amino]piperidin-1-yl]-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]methanone?
The IUPAC name of [4-[1-benzothiophen-3-ylmethyl(methyl)amino]piperidin-1-yl]-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]methanone (CID 59274889) is [4-[1-benzothiophen-3-ylmethyl(methyl)amino]piperidin-1-yl]-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]methanone.
What is the SMILES notation for [4-[1-benzothiophen-3-ylmethyl(methyl)amino]piperidin-1-yl]-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]methanone?
The canonical SMILES for [4-[1-benzothiophen-3-ylmethyl(methyl)amino]piperidin-1-yl]-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]methanone is Cc1cc(Nc2ccnc(Nc3ccc(C(=O)N4CCC(N(C)Cc5csc6ccccc56)CC4)cc3)n2)ccc1F.
What is the InChIKey of [4-[1-benzothiophen-3-ylmethyl(methyl)amino]piperidin-1-yl]-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]methanone?
The InChIKey is RUIBPIAZBNDIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN6OS/c1-22-19-26(11-12-29(22)34)36-31-13-16-35-33(38-31)37-25-9-7-23(8-10-25)32(41)40-17-14-27(15-18-40)39(2)20-24-21-42-30-6-4-3-5-28(24)30/h3-13,16,19,21,27H,14-15,17-18,20H2,1-2H3,(H2,35,36,37,38).
What are the key properties of [4-[1-benzothiophen-3-ylmethyl(methyl)amino]piperidin-1-yl]-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]methanone?
[4-[1-benzothiophen-3-ylmethyl(methyl)amino]piperidin-1-yl]-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]methanone has a molecular weight of 580.73 g/mol, XLogP of 7.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-benzothiophen-3-ylmethyl(methyl)amino]piperidin-1-yl]-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 59274889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).