About N-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
N-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 11757068) has the molecular formula C29H32N8OS
and a molecular weight of 540.70 g/mol. Its IUPAC name is N-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.
Molecular Properties
| Compound Name | N-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide |
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| PubChem CID | 11757068 |
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| Molecular Formula | C29H32N8OS |
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| Molecular Weight | 540.70 g/mol |
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| Exact Mass | 540.24 |
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| IUPAC Name | N-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide |
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| SMILES | Cc1cc(Nc2cc(N3CCN(Cc4ccccc4)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1 |
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| InChI | InChI=1S/C29H32N8OS/c1-20-17-26(35-34-20)31-25-18-27(37-15-13-36(14-16-37)19-21-5-3-2-4-6-21)33-29(32-25)39-24-11-9-23(10-12-24)30-28(38)22-7-8-22/h2-6,9-12,17-18,22H,7-8,13-16,19H2,1H3,(H,30,38)(H2,31,32,33,34,35) |
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| InChIKey | GCCPFXFOGACSTA-UHFFFAOYSA-N |
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| XLogP | 5.07 |
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| TPSA | 102.07 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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 540.70 |
| LogP ≤ 5 | 5.07 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 11757068) is N-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is Cc1cc(Nc2cc(N3CCN(Cc4ccccc4)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1.
What is the InChIKey of N-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is GCCPFXFOGACSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8OS/c1-20-17-26(35-34-20)31-25-18-27(37-15-13-36(14-16-37)19-21-5-3-2-4-6-21)33-29(32-25)39-24-11-9-23(10-12-24)30-28(38)22-7-8-22/h2-6,9-12,17-18,22H,7-8,13-16,19H2,1H3,(H,30,38)(H2,31,32,33,34,35).
What are the key properties of N-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 540.70 g/mol, XLogP of 5.07, 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-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 11757068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).