About N-[4-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-2-(cyclopropylmethylamino)acetamide
N-[4-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-2-(cyclopropylmethylamino)acetamide (PubChem CID 58014455) has the molecular formula C27H32N8O
and a molecular weight of 484.61 g/mol. Its IUPAC name is N-[4-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-2-(cyclopropylmethylamino)acetamide.
Molecular Properties
| Compound Name | N-[4-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-2-(cyclopropylmethylamino)acetamide |
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| PubChem CID | 58014455 |
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| Molecular Formula | C27H32N8O |
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| Molecular Weight | 484.61 g/mol |
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| Exact Mass | 484.27 |
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| IUPAC Name | N-[4-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-2-(cyclopropylmethylamino)acetamide |
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| SMILES | N#CCC(C1CCCC1)n1cc(-c2ccnc(Nc3ccc(NC(=O)CNCC4CC4)cc3)n2)cn1 |
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| InChI | InChI=1S/C27H32N8O/c28-13-11-25(20-3-1-2-4-20)35-18-21(16-31-35)24-12-14-30-27(34-24)33-23-9-7-22(8-10-23)32-26(36)17-29-15-19-5-6-19/h7-10,12,14,16,18-20,25,29H,1-6,11,15,17H2,(H,32,36)(H,30,33,34) |
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| InChIKey | BTXLORRDVOFKEX-UHFFFAOYSA-N |
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| XLogP | 4.67 |
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| TPSA | 120.55 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 484.61 |
| LogP ≤ 5 | 4.67 |
| 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-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-2-(cyclopropylmethylamino)acetamide?
The IUPAC name of N-[4-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-2-(cyclopropylmethylamino)acetamide (CID 58014455) is N-[4-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-2-(cyclopropylmethylamino)acetamide.
What is the SMILES notation for N-[4-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-2-(cyclopropylmethylamino)acetamide?
The canonical SMILES for N-[4-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-2-(cyclopropylmethylamino)acetamide is N#CCC(C1CCCC1)n1cc(-c2ccnc(Nc3ccc(NC(=O)CNCC4CC4)cc3)n2)cn1.
What is the InChIKey of N-[4-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-2-(cyclopropylmethylamino)acetamide?
The InChIKey is BTXLORRDVOFKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O/c28-13-11-25(20-3-1-2-4-20)35-18-21(16-31-35)24-12-14-30-27(34-24)33-23-9-7-22(8-10-23)32-26(36)17-29-15-19-5-6-19/h7-10,12,14,16,18-20,25,29H,1-6,11,15,17H2,(H,32,36)(H,30,33,34).
What are the key properties of N-[4-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-2-(cyclopropylmethylamino)acetamide?
N-[4-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-2-(cyclopropylmethylamino)acetamide has a molecular weight of 484.61 g/mol, XLogP of 4.67, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-2-(cyclopropylmethylamino)acetamide is sourced from PubChem (CID 58014455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).