About N-(3,4-difluorophenyl)-2-(morpholin-4-ylmethyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-amine
N-(3,4-difluorophenyl)-2-(morpholin-4-ylmethyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-amine (PubChem CID 11599064) has the molecular formula C25H26F5N7O
and a molecular weight of 535.52 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-(morpholin-4-ylmethyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-amine.
Molecular Properties
| Compound Name | N-(3,4-difluorophenyl)-2-(morpholin-4-ylmethyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-amine |
|---|
| PubChem CID | 11599064 |
|---|
| Molecular Formula | C25H26F5N7O |
|---|
| Molecular Weight | 535.52 g/mol |
|---|
| Exact Mass | 535.21 |
|---|
| IUPAC Name | N-(3,4-difluorophenyl)-2-(morpholin-4-ylmethyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-amine |
|---|
| SMILES | Fc1ccc(Nc2cc(N3CCN(c4ncccc4C(F)(F)F)CC3)nc(CN3CCOCC3)n2)cc1F |
|---|
| InChI | InChI=1S/C25H26F5N7O/c26-19-4-3-17(14-20(19)27)32-21-15-23(34-22(33-21)16-35-10-12-38-13-11-35)36-6-8-37(9-7-36)24-18(25(28,29)30)2-1-5-31-24/h1-5,14-15H,6-13,16H2,(H,32,33,34) |
|---|
| InChIKey | GUFNMDKLQYLUPM-UHFFFAOYSA-N |
|---|
| XLogP | 4.07 |
|---|
| TPSA | 69.65 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 535.52 |
| LogP ≤ 5 | 4.07 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze N-(3,4-difluorophenyl)-2-(morpholin-4-ylmethyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-amine 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-(3,4-difluorophenyl)-2-(morpholin-4-ylmethyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-amine?
The IUPAC name of N-(3,4-difluorophenyl)-2-(morpholin-4-ylmethyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-amine (CID 11599064) is N-(3,4-difluorophenyl)-2-(morpholin-4-ylmethyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-(morpholin-4-ylmethyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-amine?
The canonical SMILES for N-(3,4-difluorophenyl)-2-(morpholin-4-ylmethyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-amine is Fc1ccc(Nc2cc(N3CCN(c4ncccc4C(F)(F)F)CC3)nc(CN3CCOCC3)n2)cc1F.
What is the InChIKey of N-(3,4-difluorophenyl)-2-(morpholin-4-ylmethyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-amine?
The InChIKey is GUFNMDKLQYLUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F5N7O/c26-19-4-3-17(14-20(19)27)32-21-15-23(34-22(33-21)16-35-10-12-38-13-11-35)36-6-8-37(9-7-36)24-18(25(28,29)30)2-1-5-31-24/h1-5,14-15H,6-13,16H2,(H,32,33,34).
What are the key properties of N-(3,4-difluorophenyl)-2-(morpholin-4-ylmethyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-amine?
N-(3,4-difluorophenyl)-2-(morpholin-4-ylmethyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-amine has a molecular weight of 535.52 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-(morpholin-4-ylmethyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 11599064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).