About 4-[5-(2-methoxyphenoxy)-4-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-6-prop-2-ynoxypyrimidin-2-yl]pyridine-2-carboxamide
4-[5-(2-methoxyphenoxy)-4-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-6-prop-2-ynoxypyrimidin-2-yl]pyridine-2-carboxamide (PubChem CID 10120814) has the molecular formula C28H26N6O6S
and a molecular weight of 574.62 g/mol. Its IUPAC name is 4-[5-(2-methoxyphenoxy)-4-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-6-prop-2-ynoxypyrimidin-2-yl]pyridine-2-carboxamide.
Molecular Properties
| Compound Name | 4-[5-(2-methoxyphenoxy)-4-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-6-prop-2-ynoxypyrimidin-2-yl]pyridine-2-carboxamide |
|---|
| PubChem CID | 10120814 |
|---|
| Molecular Formula | C28H26N6O6S |
|---|
| Molecular Weight | 574.62 g/mol |
|---|
| Exact Mass | 574.16 |
|---|
| IUPAC Name | 4-[5-(2-methoxyphenoxy)-4-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-6-prop-2-ynoxypyrimidin-2-yl]pyridine-2-carboxamide |
|---|
| SMILES | C#CCOc1nc(-c2ccnc(C(N)=O)c2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC |
|---|
| InChI | InChI=1S/C28H26N6O6S/c1-5-14-39-28-24(40-22-9-7-6-8-21(22)38-4)27(32-26(33-28)18-12-13-30-20(15-18)25(29)35)34-41(36,37)23-11-10-19(16-31-23)17(2)3/h1,6-13,15-17H,14H2,2-4H3,(H2,29,35)(H,32,33,34) |
|---|
| InChIKey | NCMSVEQGHHBZBP-UHFFFAOYSA-N |
|---|
| XLogP | 3.77 |
|---|
| TPSA | 168.51 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 574.62 |
| LogP ≤ 5 | 3.77 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze 4-[5-(2-methoxyphenoxy)-4-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-6-prop-2-ynoxypyrimidin-2-yl]pyridine-2-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 4-[5-(2-methoxyphenoxy)-4-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-6-prop-2-ynoxypyrimidin-2-yl]pyridine-2-carboxamide?
The IUPAC name of 4-[5-(2-methoxyphenoxy)-4-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-6-prop-2-ynoxypyrimidin-2-yl]pyridine-2-carboxamide (CID 10120814) is 4-[5-(2-methoxyphenoxy)-4-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-6-prop-2-ynoxypyrimidin-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[5-(2-methoxyphenoxy)-4-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-6-prop-2-ynoxypyrimidin-2-yl]pyridine-2-carboxamide?
The canonical SMILES for 4-[5-(2-methoxyphenoxy)-4-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-6-prop-2-ynoxypyrimidin-2-yl]pyridine-2-carboxamide is C#CCOc1nc(-c2ccnc(C(N)=O)c2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC.
What is the InChIKey of 4-[5-(2-methoxyphenoxy)-4-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-6-prop-2-ynoxypyrimidin-2-yl]pyridine-2-carboxamide?
The InChIKey is NCMSVEQGHHBZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O6S/c1-5-14-39-28-24(40-22-9-7-6-8-21(22)38-4)27(32-26(33-28)18-12-13-30-20(15-18)25(29)35)34-41(36,37)23-11-10-19(16-31-23)17(2)3/h1,6-13,15-17H,14H2,2-4H3,(H2,29,35)(H,32,33,34).
What are the key properties of 4-[5-(2-methoxyphenoxy)-4-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-6-prop-2-ynoxypyrimidin-2-yl]pyridine-2-carboxamide?
4-[5-(2-methoxyphenoxy)-4-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-6-prop-2-ynoxypyrimidin-2-yl]pyridine-2-carboxamide has a molecular weight of 574.62 g/mol, XLogP of 3.77, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-methoxyphenoxy)-4-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-6-prop-2-ynoxypyrimidin-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 10120814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).