About 4-N-[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]-2-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]pyridine-2,4-diamine
4-N-[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]-2-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]pyridine-2,4-diamine (PubChem CID 171034415) has the molecular formula C26H29ClFN9
and a molecular weight of 522.03 g/mol. Its IUPAC name is 4-N-[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]-2-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]pyridine-2,4-diamine.
Molecular Properties
| Compound Name | 4-N-[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]-2-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]pyridine-2,4-diamine |
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| PubChem CID | 171034415 |
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| Molecular Formula | C26H29ClFN9 |
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| Molecular Weight | 522.03 g/mol |
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| Exact Mass | 521.22 |
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| IUPAC Name | 4-N-[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]-2-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]pyridine-2,4-diamine |
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| SMILES | Cc1nnc(-c2cc(Cl)ccc2F)cc1Nc1ccnc(Nc2ccn(CCN3CCN(C)CC3)n2)c1 |
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| InChI | InChI=1S/C26H29ClFN9/c1-18-23(17-24(33-32-18)21-15-19(27)3-4-22(21)28)30-20-5-7-29-26(16-20)31-25-6-8-37(34-25)14-13-36-11-9-35(2)10-12-36/h3-8,15-17H,9-14H2,1-2H3,(H2,29,30,31,33,34) |
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| InChIKey | CIHVWHRGCQQBEP-UHFFFAOYSA-N |
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| XLogP | 4.57 |
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| TPSA | 87.03 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 522.03 |
| LogP ≤ 5 | 4.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze 4-N-[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]-2-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]pyridine-2,4-diamine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-N-[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]-2-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]pyridine-2,4-diamine?
The IUPAC name of 4-N-[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]-2-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]pyridine-2,4-diamine (CID 171034415) is 4-N-[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]-2-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]pyridine-2,4-diamine.
What is the SMILES notation for 4-N-[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]-2-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]pyridine-2,4-diamine?
The canonical SMILES for 4-N-[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]-2-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]pyridine-2,4-diamine is Cc1nnc(-c2cc(Cl)ccc2F)cc1Nc1ccnc(Nc2ccn(CCN3CCN(C)CC3)n2)c1.
What is the InChIKey of 4-N-[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]-2-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]pyridine-2,4-diamine?
The InChIKey is CIHVWHRGCQQBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN9/c1-18-23(17-24(33-32-18)21-15-19(27)3-4-22(21)28)30-20-5-7-29-26(16-20)31-25-6-8-37(34-25)14-13-36-11-9-35(2)10-12-36/h3-8,15-17H,9-14H2,1-2H3,(H2,29,30,31,33,34).
What are the key properties of 4-N-[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]-2-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]pyridine-2,4-diamine?
4-N-[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]-2-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]pyridine-2,4-diamine has a molecular weight of 522.03 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]-2-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]pyridine-2,4-diamine is sourced from PubChem (CID 171034415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).