4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
C34H41N9O3 — CID 154988955
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
SMILESCN(C)C/C=C/C(=O)NC1CCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)CC1
InChIInChI=1S/C34H41N9O3/c1-41(2)13-3-4-31(44)38-27-10-14-42(15-11-27)22-24-9-12-35-30(20-24)34(45)39-26-7-5-25(6-8-26)29-21-28-32(40-29)36-23-37-33(28)43-16-18-46-19-17-43/h3-9,12,20-21,23,27H,10-11,13-19,22H2,1-2H3,(H,38,44)(H,39,45)(H,36,37,40)/b4-3+
InChIKeyXLRUYBGZTRLWAE-ONEGZZNKSA-N
MW623.76 g/mol
LogP3.31
Rot. Bonds10
About 4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide (PubChem CID 154988955) has the molecular formula C34H41N9O3 and a molecular weight of 623.76 g/mol. Its IUPAC name is 4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide.
Molecular Properties
| Compound Name | 4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide |
|---|---|
| PubChem CID | 154988955 |
| Molecular Formula | C34H41N9O3 |
| Molecular Weight | 623.76 g/mol |
| Exact Mass | 623.33 |
| IUPAC Name | 4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide |
| SMILES | CN(C)C/C=C/C(=O)NC1CCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)CC1 |
| InChI | InChI=1S/C34H41N9O3/c1-41(2)13-3-4-31(44)38-27-10-14-42(15-11-27)22-24-9-12-35-30(20-24)34(45)39-26-7-5-25(6-8-26)29-21-28-32(40-29)36-23-37-33(28)43-16-18-46-19-17-43/h3-9,12,20-21,23,27H,10-11,13-19,22H2,1-2H3,(H,38,44)(H,39,45)(H,36,37,40)/b4-3+ |
| InChIKey | XLRUYBGZTRLWAE-ONEGZZNKSA-N |
| XLogP | 3.31 |
| TPSA | 131.61 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 46 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 623.76 |
| LogP ≤ 5 | 3.31 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?
The IUPAC name of 4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide (CID 154988955) is 4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide is CN(C)C/C=C/C(=O)NC1CCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)CC1.
What is the InChIKey of 4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?
The InChIKey is XLRUYBGZTRLWAE-ONEGZZNKSA-N. The full InChI is InChI=1S/C34H41N9O3/c1-41(2)13-3-4-31(44)38-27-10-14-42(15-11-27)22-24-9-12-35-30(20-24)34(45)39-26-7-5-25(6-8-26)29-21-28-32(40-29)36-23-37-33(28)43-16-18-46-19-17-43/h3-9,12,20-21,23,27H,10-11,13-19,22H2,1-2H3,(H,38,44)(H,39,45)(H,36,37,40)/b4-3+.
What are the key properties of 4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?
4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide has a molecular weight of 623.76 g/mol, XLogP of 3.31, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 154988955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 154988955 — identifiers, structure, computed properties (public domain)
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