About 2-chloro-N-[3-[3-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
2-chloro-N-[3-[3-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide (PubChem CID 52935206) has the molecular formula C37H35ClN8O
and a molecular weight of 643.20 g/mol. Its IUPAC name is 2-chloro-N-[3-[3-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide.
Molecular Properties
| Compound Name | 2-chloro-N-[3-[3-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide |
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| PubChem CID | 52935206 |
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| Molecular Formula | C37H35ClN8O |
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| Molecular Weight | 643.20 g/mol |
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| Exact Mass | 642.26 |
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| IUPAC Name | 2-chloro-N-[3-[3-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide |
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| SMILES | CC(C)N1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6ccccc6Cl)c5)nc5ccccn45)n3)cc2)CC1 |
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| InChI | InChI=1S/C37H35ClN8O/c1-25(2)44-20-22-45(23-21-44)29-15-13-27(14-16-29)41-37-39-18-17-32(42-37)35-34(43-33-12-5-6-19-46(33)35)26-8-7-9-28(24-26)40-36(47)30-10-3-4-11-31(30)38/h3-19,24-25H,20-23H2,1-2H3,(H,40,47)(H,39,41,42) |
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| InChIKey | NAIICVVTBWWPCC-UHFFFAOYSA-N |
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| XLogP | 7.64 |
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| TPSA | 90.69 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 643.20 |
| LogP ≤ 5 | 7.64 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Analyze 2-chloro-N-[3-[3-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-chloro-N-[3-[3-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[3-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide (CID 52935206) is 2-chloro-N-[3-[3-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[3-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[3-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide is CC(C)N1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6ccccc6Cl)c5)nc5ccccn45)n3)cc2)CC1.
What is the InChIKey of 2-chloro-N-[3-[3-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?
The InChIKey is NAIICVVTBWWPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35ClN8O/c1-25(2)44-20-22-45(23-21-44)29-15-13-27(14-16-29)41-37-39-18-17-32(42-37)35-34(43-33-12-5-6-19-46(33)35)26-8-7-9-28(24-26)40-36(47)30-10-3-4-11-31(30)38/h3-19,24-25H,20-23H2,1-2H3,(H,40,47)(H,39,41,42).
What are the key properties of 2-chloro-N-[3-[3-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?
2-chloro-N-[3-[3-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide has a molecular weight of 643.20 g/mol, XLogP of 7.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[3-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide is sourced from PubChem (CID 52935206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).