About N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine (PubChem CID 155514954) has the molecular formula C22H21Cl2N5S
and a molecular weight of 458.42 g/mol. Its IUPAC name is N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine.
Molecular Properties
| Compound Name | N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine |
|---|
| PubChem CID | 155514954 |
|---|
| Molecular Formula | C22H21Cl2N5S |
|---|
| Molecular Weight | 458.42 g/mol |
|---|
| Exact Mass | 457.09 |
|---|
| IUPAC Name | N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine |
|---|
| SMILES | Cc1cc(N(CCCNc2ccnc3cc(Cl)ccc23)Cc2cccs2)nc(Cl)n1 |
|---|
| InChI | InChI=1S/C22H21Cl2N5S/c1-15-12-21(28-22(24)27-15)29(14-17-4-2-11-30-17)10-3-8-25-19-7-9-26-20-13-16(23)5-6-18(19)20/h2,4-7,9,11-13H,3,8,10,14H2,1H3,(H,25,26) |
|---|
| InChIKey | WMERCPUSRQSZPJ-UHFFFAOYSA-N |
|---|
| XLogP | 6.21 |
|---|
| TPSA | 53.94 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 30 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 458.42 |
| LogP ≤ 5 | 6.21 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine 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 N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine?
The IUPAC name of N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine (CID 155514954) is N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine.
What is the SMILES notation for N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine?
The canonical SMILES for N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine is Cc1cc(N(CCCNc2ccnc3cc(Cl)ccc23)Cc2cccs2)nc(Cl)n1.
What is the InChIKey of N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine?
The InChIKey is WMERCPUSRQSZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5S/c1-15-12-21(28-22(24)27-15)29(14-17-4-2-11-30-17)10-3-8-25-19-7-9-26-20-13-16(23)5-6-18(19)20/h2,4-7,9,11-13H,3,8,10,14H2,1H3,(H,25,26).
What are the key properties of N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine?
N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine has a molecular weight of 458.42 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 155514954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).