About N-[4-(4-cyano-3-pyridinyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
N-[4-(4-cyano-3-pyridinyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 139434431) has the molecular formula C30H28FN7O3
and a molecular weight of 553.60 g/mol. Its IUPAC name is N-[4-(4-cyano-3-pyridinyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.
Molecular Properties
| Compound Name | N-[4-(4-cyano-3-pyridinyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide |
|---|
| PubChem CID | 139434431 |
|---|
| Molecular Formula | C30H28FN7O3 |
|---|
| Molecular Weight | 553.60 g/mol |
|---|
| Exact Mass | 553.22 |
|---|
| IUPAC Name | N-[4-(4-cyano-3-pyridinyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide |
|---|
| SMILES | COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cnccc3C#N)cc2N2CCN(CCO)CC2)n1 |
|---|
| InChI | InChI=1S/C30H28FN7O3/c1-41-27-4-2-3-23(31)28(27)29-34-10-8-25(35-29)30(40)36-24-6-5-20(22-19-33-9-7-21(22)18-32)17-26(24)38-13-11-37(12-14-38)15-16-39/h2-10,17,19,39H,11-16H2,1H3,(H,36,40) |
|---|
| InChIKey | RFRULRQBRDHJSB-UHFFFAOYSA-N |
|---|
| XLogP | 3.59 |
|---|
| TPSA | 127.50 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 553.60 |
| LogP ≤ 5 | 3.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze N-[4-(4-cyano-3-pyridinyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide 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-cyano-3-pyridinyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[4-(4-cyano-3-pyridinyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (CID 139434431) is N-[4-(4-cyano-3-pyridinyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[4-(4-cyano-3-pyridinyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[4-(4-cyano-3-pyridinyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cnccc3C#N)cc2N2CCN(CCO)CC2)n1.
What is the InChIKey of N-[4-(4-cyano-3-pyridinyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The InChIKey is RFRULRQBRDHJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN7O3/c1-41-27-4-2-3-23(31)28(27)29-34-10-8-25(35-29)30(40)36-24-6-5-20(22-19-33-9-7-21(22)18-32)17-26(24)38-13-11-37(12-14-38)15-16-39/h2-10,17,19,39H,11-16H2,1H3,(H,36,40).
What are the key properties of N-[4-(4-cyano-3-pyridinyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
N-[4-(4-cyano-3-pyridinyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 553.60 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyano-3-pyridinyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 139434431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).