About 1-[8-(3-chloro-2H-indazol-5-yl)-7-(3-fluoro-4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]piperidin-4-amine
1-[8-(3-chloro-2H-indazol-5-yl)-7-(3-fluoro-4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]piperidin-4-amine (PubChem CID 171744027) has the molecular formula C25H20ClFN8
and a molecular weight of 486.94 g/mol. Its IUPAC name is 1-[8-(3-chloro-2H-indazol-5-yl)-7-(3-fluoro-4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]piperidin-4-amine.
Molecular Properties
| Compound Name | 1-[8-(3-chloro-2H-indazol-5-yl)-7-(3-fluoro-4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]piperidin-4-amine |
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| PubChem CID | 171744027 |
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| Molecular Formula | C25H20ClFN8 |
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| Molecular Weight | 486.94 g/mol |
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| Exact Mass | 486.15 |
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| IUPAC Name | 1-[8-(3-chloro-2H-indazol-5-yl)-7-(3-fluoro-4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]piperidin-4-amine |
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| SMILES | [C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n3ccnc3c2-c2ccc3n[nH]c(Cl)c3c2)cc1F |
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| InChI | InChI=1S/C25H20ClFN8/c1-29-20-5-3-15(13-18(20)27)22-21(14-2-4-19-17(12-14)23(26)33-32-19)24-30-8-11-35(24)25(31-22)34-9-6-16(28)7-10-34/h2-5,8,11-13,16H,6-7,9-10,28H2,(H,32,33) |
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| InChIKey | FKDIVQCDHSOYKW-UHFFFAOYSA-N |
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| XLogP | 5.21 |
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| TPSA | 92.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 486.94 |
| LogP ≤ 5 | 5.21 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[8-(3-chloro-2H-indazol-5-yl)-7-(3-fluoro-4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]piperidin-4-amine?
The IUPAC name of 1-[8-(3-chloro-2H-indazol-5-yl)-7-(3-fluoro-4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]piperidin-4-amine (CID 171744027) is 1-[8-(3-chloro-2H-indazol-5-yl)-7-(3-fluoro-4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]piperidin-4-amine.
What is the SMILES notation for 1-[8-(3-chloro-2H-indazol-5-yl)-7-(3-fluoro-4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]piperidin-4-amine?
The canonical SMILES for 1-[8-(3-chloro-2H-indazol-5-yl)-7-(3-fluoro-4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]piperidin-4-amine is [C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n3ccnc3c2-c2ccc3n[nH]c(Cl)c3c2)cc1F.
What is the InChIKey of 1-[8-(3-chloro-2H-indazol-5-yl)-7-(3-fluoro-4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]piperidin-4-amine?
The InChIKey is FKDIVQCDHSOYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN8/c1-29-20-5-3-15(13-18(20)27)22-21(14-2-4-19-17(12-14)23(26)33-32-19)24-30-8-11-35(24)25(31-22)34-9-6-16(28)7-10-34/h2-5,8,11-13,16H,6-7,9-10,28H2,(H,32,33).
What are the key properties of 1-[8-(3-chloro-2H-indazol-5-yl)-7-(3-fluoro-4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]piperidin-4-amine?
1-[8-(3-chloro-2H-indazol-5-yl)-7-(3-fluoro-4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]piperidin-4-amine has a molecular weight of 486.94 g/mol, XLogP of 5.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(3-chloro-2H-indazol-5-yl)-7-(3-fluoro-4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]piperidin-4-amine is sourced from PubChem (CID 171744027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).