About (2R)-2-amino-4-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanamide
(2R)-2-amino-4-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanamide (PubChem CID 24849722) has the molecular formula C24H29F2N9O3
and a molecular weight of 529.55 g/mol. Its IUPAC name is (2R)-2-amino-4-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanamide.
Molecular Properties
| Compound Name | (2R)-2-amino-4-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanamide |
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| PubChem CID | 24849722 |
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| Molecular Formula | C24H29F2N9O3 |
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| Molecular Weight | 529.55 g/mol |
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| Exact Mass | 529.24 |
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| IUPAC Name | (2R)-2-amino-4-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanamide |
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| SMILES | NC(=O)[C@H](N)CC(=O)N1CCN(c2cc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1 |
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| InChI | InChI=1S/C24H29F2N9O3/c25-21(26)23-29-16-3-1-2-4-17(16)35(23)24-30-18(14-19(31-24)33-9-11-38-12-10-33)32-5-7-34(8-6-32)20(36)13-15(27)22(28)37/h1-4,14-15,21H,5-13,27H2,(H2,28,37)/t15-/m1/s1 |
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| InChIKey | JXPXGGBWPOBFQG-OAHLLOKOSA-N |
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| XLogP | 0.44 |
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| TPSA | 148.73 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 529.55 |
| LogP ≤ 5 | 0.44 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze (2R)-2-amino-4-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2R)-2-amino-4-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanamide?
The IUPAC name of (2R)-2-amino-4-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanamide (CID 24849722) is (2R)-2-amino-4-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanamide.
What is the SMILES notation for (2R)-2-amino-4-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanamide?
The canonical SMILES for (2R)-2-amino-4-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanamide is NC(=O)[C@H](N)CC(=O)N1CCN(c2cc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1.
What is the InChIKey of (2R)-2-amino-4-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanamide?
The InChIKey is JXPXGGBWPOBFQG-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H29F2N9O3/c25-21(26)23-29-16-3-1-2-4-17(16)35(23)24-30-18(14-19(31-24)33-9-11-38-12-10-33)32-5-7-34(8-6-32)20(36)13-15(27)22(28)37/h1-4,14-15,21H,5-13,27H2,(H2,28,37)/t15-/m1/s1.
What are the key properties of (2R)-2-amino-4-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanamide?
(2R)-2-amino-4-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanamide has a molecular weight of 529.55 g/mol, XLogP of 0.44, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 24849722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).