About [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone
[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone (PubChem CID 59628484) has the molecular formula C30H29FN10O2
and a molecular weight of 580.63 g/mol. Its IUPAC name is [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone |
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| PubChem CID | 59628484 |
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| Molecular Formula | C30H29FN10O2 |
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| Molecular Weight | 580.63 g/mol |
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| Exact Mass | 580.25 |
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| IUPAC Name | [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone |
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| SMILES | Nc1ncc(-c2nc(N3CCOCC3)nc3c2ccn3-c2ccc(C(=O)N3CCN(c4cccnc4)CC3)cc2F)cn1 |
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| InChI | InChI=1S/C30H29FN10O2/c31-24-16-20(28(42)39-10-8-38(9-11-39)22-2-1-6-33-19-22)3-4-25(24)41-7-5-23-26(21-17-34-29(32)35-18-21)36-30(37-27(23)41)40-12-14-43-15-13-40/h1-7,16-19H,8-15H2,(H2,32,34,35) |
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| InChIKey | VFLTWLHCOVEOGV-UHFFFAOYSA-N |
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| XLogP | 2.79 |
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| TPSA | 131.42 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 580.63 |
| LogP ≤ 5 | 2.79 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Analyze [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone (CID 59628484) is [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone is Nc1ncc(-c2nc(N3CCOCC3)nc3c2ccn3-c2ccc(C(=O)N3CCN(c4cccnc4)CC3)cc2F)cn1.
What is the InChIKey of [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone?
The InChIKey is VFLTWLHCOVEOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN10O2/c31-24-16-20(28(42)39-10-8-38(9-11-39)22-2-1-6-33-19-22)3-4-25(24)41-7-5-23-26(21-17-34-29(32)35-18-21)36-30(37-27(23)41)40-12-14-43-15-13-40/h1-7,16-19H,8-15H2,(H2,32,34,35).
What are the key properties of [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone?
[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone has a molecular weight of 580.63 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 59628484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).