About 1-[9-[4-amino-5-(5-fluoropyrimidin-2-yl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one
1-[9-[4-amino-5-(5-fluoropyrimidin-2-yl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one (PubChem CID 169213152) has the molecular formula C24H26FN7O
and a molecular weight of 447.52 g/mol. Its IUPAC name is 1-[9-[4-amino-5-(5-fluoropyrimidin-2-yl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[9-[4-amino-5-(5-fluoropyrimidin-2-yl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one |
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| PubChem CID | 169213152 |
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| Molecular Formula | C24H26FN7O |
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| Molecular Weight | 447.52 g/mol |
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| Exact Mass | 447.22 |
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| IUPAC Name | 1-[9-[4-amino-5-(5-fluoropyrimidin-2-yl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one |
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| SMILES | C=CC(=O)N1CCC2(CC=C(c3c(-c4ncc(F)cn4)c4c(N)ncnc4n3C)CC2)CC1 |
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| InChI | InChI=1S/C24H26FN7O/c1-3-17(33)32-10-8-24(9-11-32)6-4-15(5-7-24)20-18(22-27-12-16(25)13-28-22)19-21(26)29-14-30-23(19)31(20)2/h3-4,12-14H,1,5-11H2,2H3,(H2,26,29,30) |
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| InChIKey | ACKYFFBUJOVUFE-UHFFFAOYSA-N |
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| XLogP | 3.51 |
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| TPSA | 102.82 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 33 |
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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 | 447.52 |
| LogP ≤ 5 | 3.51 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze 1-[9-[4-amino-5-(5-fluoropyrimidin-2-yl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[9-[4-amino-5-(5-fluoropyrimidin-2-yl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one?
The IUPAC name of 1-[9-[4-amino-5-(5-fluoropyrimidin-2-yl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one (CID 169213152) is 1-[9-[4-amino-5-(5-fluoropyrimidin-2-yl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[9-[4-amino-5-(5-fluoropyrimidin-2-yl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one?
The canonical SMILES for 1-[9-[4-amino-5-(5-fluoropyrimidin-2-yl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one is C=CC(=O)N1CCC2(CC=C(c3c(-c4ncc(F)cn4)c4c(N)ncnc4n3C)CC2)CC1.
What is the InChIKey of 1-[9-[4-amino-5-(5-fluoropyrimidin-2-yl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one?
The InChIKey is ACKYFFBUJOVUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O/c1-3-17(33)32-10-8-24(9-11-32)6-4-15(5-7-24)20-18(22-27-12-16(25)13-28-22)19-21(26)29-14-30-23(19)31(20)2/h3-4,12-14H,1,5-11H2,2H3,(H2,26,29,30).
What are the key properties of 1-[9-[4-amino-5-(5-fluoropyrimidin-2-yl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one?
1-[9-[4-amino-5-(5-fluoropyrimidin-2-yl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one has a molecular weight of 447.52 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[4-amino-5-(5-fluoropyrimidin-2-yl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one is sourced from PubChem (CID 169213152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).