About N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-methoxy-4-methylbenzamide
N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-methoxy-4-methylbenzamide (PubChem CID 122525772) has the molecular formula C30H34N8O2
and a molecular weight of 538.66 g/mol. Its IUPAC name is N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-methoxy-4-methylbenzamide.
Molecular Properties
| Compound Name | N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-methoxy-4-methylbenzamide |
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| PubChem CID | 122525772 |
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| Molecular Formula | C30H34N8O2 |
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| Molecular Weight | 538.66 g/mol |
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| Exact Mass | 538.28 |
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| IUPAC Name | N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-methoxy-4-methylbenzamide |
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| SMILES | COc1cc(C)ccc1C(=O)Nc1ccc(CN2CCN(c3nccc(Nc4cc(C5CC5)[nH]n4)n3)CC2)cc1 |
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| InChI | InChI=1S/C30H34N8O2/c1-20-3-10-24(26(17-20)40-2)29(39)32-23-8-4-21(5-9-23)19-37-13-15-38(16-14-37)30-31-12-11-27(34-30)33-28-18-25(35-36-28)22-6-7-22/h3-5,8-12,17-18,22H,6-7,13-16,19H2,1-2H3,(H,32,39)(H2,31,33,34,35,36) |
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| InChIKey | KEMKZNVUMVRGFT-UHFFFAOYSA-N |
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| XLogP | 4.71 |
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| TPSA | 111.30 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 538.66 |
| LogP ≤ 5 | 4.71 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-methoxy-4-methylbenzamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-methoxy-4-methylbenzamide?
The IUPAC name of N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-methoxy-4-methylbenzamide (CID 122525772) is N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-methoxy-4-methylbenzamide.
What is the SMILES notation for N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-methoxy-4-methylbenzamide?
The canonical SMILES for N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-methoxy-4-methylbenzamide is COc1cc(C)ccc1C(=O)Nc1ccc(CN2CCN(c3nccc(Nc4cc(C5CC5)[nH]n4)n3)CC2)cc1.
What is the InChIKey of N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-methoxy-4-methylbenzamide?
The InChIKey is KEMKZNVUMVRGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O2/c1-20-3-10-24(26(17-20)40-2)29(39)32-23-8-4-21(5-9-23)19-37-13-15-38(16-14-37)30-31-12-11-27(34-30)33-28-18-25(35-36-28)22-6-7-22/h3-5,8-12,17-18,22H,6-7,13-16,19H2,1-2H3,(H,32,39)(H2,31,33,34,35,36).
What are the key properties of N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-methoxy-4-methylbenzamide?
N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-methoxy-4-methylbenzamide has a molecular weight of 538.66 g/mol, XLogP of 4.71, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-methoxy-4-methylbenzamide is sourced from PubChem (CID 122525772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).