About (4-aminophenyl)-[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone
(4-aminophenyl)-[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone (PubChem CID 121486732) has the molecular formula C30H27ClN6O3S
and a molecular weight of 587.11 g/mol. Its IUPAC name is (4-aminophenyl)-[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | (4-aminophenyl)-[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone |
|---|
| PubChem CID | 121486732 |
|---|
| Molecular Formula | C30H27ClN6O3S |
|---|
| Molecular Weight | 587.11 g/mol |
|---|
| Exact Mass | 586.16 |
|---|
| IUPAC Name | (4-aminophenyl)-[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone |
|---|
| SMILES | Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1 |
|---|
| InChI | InChI=1S/C30H27ClN6O3S/c31-26-17-33-30(34-22-7-6-16-36(18-22)29(38)20-12-14-21(32)15-13-20)35-28(26)25-19-37(27-11-5-4-10-24(25)27)41(39,40)23-8-2-1-3-9-23/h1-5,8-15,17,19,22H,6-7,16,18,32H2,(H,33,34,35)/t22-/m1/s1 |
|---|
| InChIKey | WQGTWBNRWWNKTI-JOCHJYFZSA-N |
|---|
| XLogP | 5.29 |
|---|
| TPSA | 123.21 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 587.11 |
| LogP ≤ 5 | 5.29 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
|---|
Analyze (4-aminophenyl)-[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-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 (4-aminophenyl)-[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone?
The IUPAC name of (4-aminophenyl)-[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone (CID 121486732) is (4-aminophenyl)-[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for (4-aminophenyl)-[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone?
The canonical SMILES for (4-aminophenyl)-[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone is Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1.
What is the InChIKey of (4-aminophenyl)-[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone?
The InChIKey is WQGTWBNRWWNKTI-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H27ClN6O3S/c31-26-17-33-30(34-22-7-6-16-36(18-22)29(38)20-12-14-21(32)15-13-20)35-28(26)25-19-37(27-11-5-4-10-24(25)27)41(39,40)23-8-2-1-3-9-23/h1-5,8-15,17,19,22H,6-7,16,18,32H2,(H,33,34,35)/t22-/m1/s1.
What are the key properties of (4-aminophenyl)-[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone?
(4-aminophenyl)-[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone has a molecular weight of 587.11 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 121486732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).