About N-[4-[4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
N-[4-[4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide (PubChem CID 25071189) has the molecular formula C26H33FN8OS
and a molecular weight of 524.67 g/mol. Its IUPAC name is N-[4-[4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide.
Molecular Properties
| Compound Name | N-[4-[4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide |
|---|
| PubChem CID | 25071189 |
|---|
| Molecular Formula | C26H33FN8OS |
|---|
| Molecular Weight | 524.67 g/mol |
|---|
| Exact Mass | 524.25 |
|---|
| IUPAC Name | N-[4-[4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide |
|---|
| SMILES | CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC(N4CCC(F)C4)CC3)n2)cc1 |
|---|
| InChI | InChI=1S/C26H33FN8OS/c1-3-25(36)28-19-4-6-21(7-5-19)37-26-30-22(29-23-14-17(2)32-33-23)15-24(31-26)34-12-9-20(10-13-34)35-11-8-18(27)16-35/h4-7,14-15,18,20H,3,8-13,16H2,1-2H3,(H,28,36)(H2,29,30,31,32,33) |
|---|
| InChIKey | FNHAUTFMNUPRFP-UHFFFAOYSA-N |
|---|
| XLogP | 4.76 |
|---|
| TPSA | 102.07 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 524.67 |
| LogP ≤ 5 | 4.76 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze N-[4-[4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide 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-[4-[4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The IUPAC name of N-[4-[4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide (CID 25071189) is N-[4-[4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide.
What is the SMILES notation for N-[4-[4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The canonical SMILES for N-[4-[4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide is CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC(N4CCC(F)C4)CC3)n2)cc1.
What is the InChIKey of N-[4-[4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The InChIKey is FNHAUTFMNUPRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN8OS/c1-3-25(36)28-19-4-6-21(7-5-19)37-26-30-22(29-23-14-17(2)32-33-23)15-24(31-26)34-12-9-20(10-13-34)35-11-8-18(27)16-35/h4-7,14-15,18,20H,3,8-13,16H2,1-2H3,(H,28,36)(H2,29,30,31,32,33).
What are the key properties of N-[4-[4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
N-[4-[4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide has a molecular weight of 524.67 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 25071189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).