About 8-cyclopentyl-2-[[2-(1-methylpiperidin-4-yl)-1-benzothiophen-5-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
8-cyclopentyl-2-[[2-(1-methylpiperidin-4-yl)-1-benzothiophen-5-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 155458828) has the molecular formula C27H28N6OS
and a molecular weight of 484.63 g/mol. Its IUPAC name is 8-cyclopentyl-2-[[2-(1-methylpiperidin-4-yl)-1-benzothiophen-5-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile.
Molecular Properties
| Compound Name | 8-cyclopentyl-2-[[2-(1-methylpiperidin-4-yl)-1-benzothiophen-5-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile |
|---|
| PubChem CID | 155458828 |
|---|
| Molecular Formula | C27H28N6OS |
|---|
| Molecular Weight | 484.63 g/mol |
|---|
| Exact Mass | 484.20 |
|---|
| IUPAC Name | 8-cyclopentyl-2-[[2-(1-methylpiperidin-4-yl)-1-benzothiophen-5-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile |
|---|
| SMILES | CN1CCC(c2cc3cc(Nc4ncc5cc(C#N)c(=O)n(C6CCCC6)c5n4)ccc3s2)CC1 |
|---|
| InChI | InChI=1S/C27H28N6OS/c1-32-10-8-17(9-11-32)24-14-18-13-21(6-7-23(18)35-24)30-27-29-16-20-12-19(15-28)26(34)33(25(20)31-27)22-4-2-3-5-22/h6-7,12-14,16-17,22H,2-5,8-11H2,1H3,(H,29,30,31) |
|---|
| InChIKey | LNNMOOPLTFKUAC-UHFFFAOYSA-N |
|---|
| XLogP | 5.55 |
|---|
| TPSA | 86.84 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 484.63 |
| LogP ≤ 5 | 5.55 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 8-cyclopentyl-2-[[2-(1-methylpiperidin-4-yl)-1-benzothiophen-5-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile 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 8-cyclopentyl-2-[[2-(1-methylpiperidin-4-yl)-1-benzothiophen-5-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 8-cyclopentyl-2-[[2-(1-methylpiperidin-4-yl)-1-benzothiophen-5-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile (CID 155458828) is 8-cyclopentyl-2-[[2-(1-methylpiperidin-4-yl)-1-benzothiophen-5-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 8-cyclopentyl-2-[[2-(1-methylpiperidin-4-yl)-1-benzothiophen-5-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 8-cyclopentyl-2-[[2-(1-methylpiperidin-4-yl)-1-benzothiophen-5-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile is CN1CCC(c2cc3cc(Nc4ncc5cc(C#N)c(=O)n(C6CCCC6)c5n4)ccc3s2)CC1.
What is the InChIKey of 8-cyclopentyl-2-[[2-(1-methylpiperidin-4-yl)-1-benzothiophen-5-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is LNNMOOPLTFKUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6OS/c1-32-10-8-17(9-11-32)24-14-18-13-21(6-7-23(18)35-24)30-27-29-16-20-12-19(15-28)26(34)33(25(20)31-27)22-4-2-3-5-22/h6-7,12-14,16-17,22H,2-5,8-11H2,1H3,(H,29,30,31).
What are the key properties of 8-cyclopentyl-2-[[2-(1-methylpiperidin-4-yl)-1-benzothiophen-5-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
8-cyclopentyl-2-[[2-(1-methylpiperidin-4-yl)-1-benzothiophen-5-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 484.63 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-2-[[2-(1-methylpiperidin-4-yl)-1-benzothiophen-5-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 155458828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).