About 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropyl-N-(2-morpholin-4-ylethyl)benzamide
3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropyl-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 166101949) has the molecular formula C25H28ClF2N7O2
and a molecular weight of 532.00 g/mol. Its IUPAC name is 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropyl-N-(2-morpholin-4-ylethyl)benzamide.
Molecular Properties
| Compound Name | 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropyl-N-(2-morpholin-4-ylethyl)benzamide |
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| PubChem CID | 166101949 |
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| Molecular Formula | C25H28ClF2N7O2 |
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| Molecular Weight | 532.00 g/mol |
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| Exact Mass | 531.20 |
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| IUPAC Name | 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropyl-N-(2-morpholin-4-ylethyl)benzamide |
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| SMILES | Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2cc(C(=O)NCCN3CCOCC3)ccc2C2CC2)n1 |
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| InChI | InChI=1S/C25H28ClF2N7O2/c26-21-13-20(31-25(29)32-21)22-18(14-35(33-22)24(27)28)12-17-11-16(3-4-19(17)15-1-2-15)23(36)30-5-6-34-7-9-37-10-8-34/h3-4,11,13-15,24H,1-2,5-10,12H2,(H,30,36)(H2,29,31,32) |
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| InChIKey | DZTMTAHGVWLLJR-UHFFFAOYSA-N |
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| XLogP | 3.50 |
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| TPSA | 111.19 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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 532.00 |
| LogP ≤ 5 | 3.50 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropyl-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropyl-N-(2-morpholin-4-ylethyl)benzamide (CID 166101949) is 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropyl-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropyl-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropyl-N-(2-morpholin-4-ylethyl)benzamide is Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2cc(C(=O)NCCN3CCOCC3)ccc2C2CC2)n1.
What is the InChIKey of 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropyl-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is DZTMTAHGVWLLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF2N7O2/c26-21-13-20(31-25(29)32-21)22-18(14-35(33-22)24(27)28)12-17-11-16(3-4-19(17)15-1-2-15)23(36)30-5-6-34-7-9-37-10-8-34/h3-4,11,13-15,24H,1-2,5-10,12H2,(H,30,36)(H2,29,31,32).
What are the key properties of 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropyl-N-(2-morpholin-4-ylethyl)benzamide?
3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropyl-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 532.00 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropyl-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 166101949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).