About N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[[4-[(2-fluorophenyl)sulfonylmethyl]phenyl]methyl]piperazin-1-yl]pyrimidin-4-amine
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[[4-[(2-fluorophenyl)sulfonylmethyl]phenyl]methyl]piperazin-1-yl]pyrimidin-4-amine (PubChem CID 160682563) has the molecular formula C28H30FN7O2S
and a molecular weight of 547.66 g/mol. Its IUPAC name is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[[4-[(2-fluorophenyl)sulfonylmethyl]phenyl]methyl]piperazin-1-yl]pyrimidin-4-amine.
Molecular Properties
| Compound Name | N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[[4-[(2-fluorophenyl)sulfonylmethyl]phenyl]methyl]piperazin-1-yl]pyrimidin-4-amine |
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| PubChem CID | 160682563 |
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| Molecular Formula | C28H30FN7O2S |
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| Molecular Weight | 547.66 g/mol |
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| Exact Mass | 547.22 |
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| IUPAC Name | N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[[4-[(2-fluorophenyl)sulfonylmethyl]phenyl]methyl]piperazin-1-yl]pyrimidin-4-amine |
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| SMILES | O=S(=O)(Cc1ccc(CN2CCN(c3nccc(Nc4cc(C5CC5)[nH]n4)n3)CC2)cc1)c1ccccc1F |
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| InChI | InChI=1S/C28H30FN7O2S/c29-23-3-1-2-4-25(23)39(37,38)19-21-7-5-20(6-8-21)18-35-13-15-36(16-14-35)28-30-12-11-26(32-28)31-27-17-24(33-34-27)22-9-10-22/h1-8,11-12,17,22H,9-10,13-16,18-19H2,(H2,30,31,32,33,34) |
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| InChIKey | ROILOXAVWUIOLA-UHFFFAOYSA-N |
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| XLogP | 4.26 |
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| TPSA | 107.11 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 547.66 |
| LogP ≤ 5 | 4.26 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[[4-[(2-fluorophenyl)sulfonylmethyl]phenyl]methyl]piperazin-1-yl]pyrimidin-4-amine?
The IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[[4-[(2-fluorophenyl)sulfonylmethyl]phenyl]methyl]piperazin-1-yl]pyrimidin-4-amine (CID 160682563) is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[[4-[(2-fluorophenyl)sulfonylmethyl]phenyl]methyl]piperazin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[[4-[(2-fluorophenyl)sulfonylmethyl]phenyl]methyl]piperazin-1-yl]pyrimidin-4-amine?
The canonical SMILES for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[[4-[(2-fluorophenyl)sulfonylmethyl]phenyl]methyl]piperazin-1-yl]pyrimidin-4-amine is O=S(=O)(Cc1ccc(CN2CCN(c3nccc(Nc4cc(C5CC5)[nH]n4)n3)CC2)cc1)c1ccccc1F.
What is the InChIKey of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[[4-[(2-fluorophenyl)sulfonylmethyl]phenyl]methyl]piperazin-1-yl]pyrimidin-4-amine?
The InChIKey is ROILOXAVWUIOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O2S/c29-23-3-1-2-4-25(23)39(37,38)19-21-7-5-20(6-8-21)18-35-13-15-36(16-14-35)28-30-12-11-26(32-28)31-27-17-24(33-34-27)22-9-10-22/h1-8,11-12,17,22H,9-10,13-16,18-19H2,(H2,30,31,32,33,34).
What are the key properties of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[[4-[(2-fluorophenyl)sulfonylmethyl]phenyl]methyl]piperazin-1-yl]pyrimidin-4-amine?
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[[4-[(2-fluorophenyl)sulfonylmethyl]phenyl]methyl]piperazin-1-yl]pyrimidin-4-amine has a molecular weight of 547.66 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[[4-[(2-fluorophenyl)sulfonylmethyl]phenyl]methyl]piperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 160682563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).