About (Z)-6-methoxy-4-methylidene-1-[4-[2-[(3-methyl-3H-pyrrol-5-yl)amino]pyrimidin-5-yl]phenyl]-6-[1-(trifluoromethyl)cyclobutyl]hex-5-en-2-one
(Z)-6-methoxy-4-methylidene-1-[4-[2-[(3-methyl-3H-pyrrol-5-yl)amino]pyrimidin-5-yl]phenyl]-6-[1-(trifluoromethyl)cyclobutyl]hex-5-en-2-one (PubChem CID 145240556) has the molecular formula C28H29F3N4O2
and a molecular weight of 510.56 g/mol. Its IUPAC name is (Z)-6-methoxy-4-methylidene-1-[4-[2-[(3-methyl-3H-pyrrol-5-yl)amino]pyrimidin-5-yl]phenyl]-6-[1-(trifluoromethyl)cyclobutyl]hex-5-en-2-one.
Molecular Properties
| Compound Name | (Z)-6-methoxy-4-methylidene-1-[4-[2-[(3-methyl-3H-pyrrol-5-yl)amino]pyrimidin-5-yl]phenyl]-6-[1-(trifluoromethyl)cyclobutyl]hex-5-en-2-one |
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| PubChem CID | 145240556 |
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| Molecular Formula | C28H29F3N4O2 |
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| Molecular Weight | 510.56 g/mol |
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| Exact Mass | 510.22 |
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| IUPAC Name | (Z)-6-methoxy-4-methylidene-1-[4-[2-[(3-methyl-3H-pyrrol-5-yl)amino]pyrimidin-5-yl]phenyl]-6-[1-(trifluoromethyl)cyclobutyl]hex-5-en-2-one |
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| SMILES | C=C(/C=C(\OC)C1(C(F)(F)F)CCC1)CC(=O)Cc1ccc(-c2cnc(NC3=CC(C)C=N3)nc2)cc1 |
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| InChI | InChI=1S/C28H29F3N4O2/c1-18(12-24(37-3)27(9-4-10-27)28(29,30)31)11-23(36)14-20-5-7-21(8-6-20)22-16-33-26(34-17-22)35-25-13-19(2)15-32-25/h5-8,12-13,15-17,19H,1,4,9-11,14H2,2-3H3,(H,33,34,35)/b24-12- |
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| InChIKey | IMLAJSHZXTUEAJ-MSXFZWOLSA-N |
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| XLogP | 6.44 |
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| TPSA | 76.47 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 510.56 |
| LogP ≤ 5 | 6.44 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Analyze (Z)-6-methoxy-4-methylidene-1-[4-[2-[(3-methyl-3H-pyrrol-5-yl)amino]pyrimidin-5-yl]phenyl]-6-[1-(trifluoromethyl)cyclobutyl]hex-5-en-2-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (Z)-6-methoxy-4-methylidene-1-[4-[2-[(3-methyl-3H-pyrrol-5-yl)amino]pyrimidin-5-yl]phenyl]-6-[1-(trifluoromethyl)cyclobutyl]hex-5-en-2-one?
The IUPAC name of (Z)-6-methoxy-4-methylidene-1-[4-[2-[(3-methyl-3H-pyrrol-5-yl)amino]pyrimidin-5-yl]phenyl]-6-[1-(trifluoromethyl)cyclobutyl]hex-5-en-2-one (CID 145240556) is (Z)-6-methoxy-4-methylidene-1-[4-[2-[(3-methyl-3H-pyrrol-5-yl)amino]pyrimidin-5-yl]phenyl]-6-[1-(trifluoromethyl)cyclobutyl]hex-5-en-2-one.
What is the SMILES notation for (Z)-6-methoxy-4-methylidene-1-[4-[2-[(3-methyl-3H-pyrrol-5-yl)amino]pyrimidin-5-yl]phenyl]-6-[1-(trifluoromethyl)cyclobutyl]hex-5-en-2-one?
The canonical SMILES for (Z)-6-methoxy-4-methylidene-1-[4-[2-[(3-methyl-3H-pyrrol-5-yl)amino]pyrimidin-5-yl]phenyl]-6-[1-(trifluoromethyl)cyclobutyl]hex-5-en-2-one is C=C(/C=C(\OC)C1(C(F)(F)F)CCC1)CC(=O)Cc1ccc(-c2cnc(NC3=CC(C)C=N3)nc2)cc1.
What is the InChIKey of (Z)-6-methoxy-4-methylidene-1-[4-[2-[(3-methyl-3H-pyrrol-5-yl)amino]pyrimidin-5-yl]phenyl]-6-[1-(trifluoromethyl)cyclobutyl]hex-5-en-2-one?
The InChIKey is IMLAJSHZXTUEAJ-MSXFZWOLSA-N. The full InChI is InChI=1S/C28H29F3N4O2/c1-18(12-24(37-3)27(9-4-10-27)28(29,30)31)11-23(36)14-20-5-7-21(8-6-20)22-16-33-26(34-17-22)35-25-13-19(2)15-32-25/h5-8,12-13,15-17,19H,1,4,9-11,14H2,2-3H3,(H,33,34,35)/b24-12-.
What are the key properties of (Z)-6-methoxy-4-methylidene-1-[4-[2-[(3-methyl-3H-pyrrol-5-yl)amino]pyrimidin-5-yl]phenyl]-6-[1-(trifluoromethyl)cyclobutyl]hex-5-en-2-one?
(Z)-6-methoxy-4-methylidene-1-[4-[2-[(3-methyl-3H-pyrrol-5-yl)amino]pyrimidin-5-yl]phenyl]-6-[1-(trifluoromethyl)cyclobutyl]hex-5-en-2-one has a molecular weight of 510.56 g/mol, XLogP of 6.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-methoxy-4-methylidene-1-[4-[2-[(3-methyl-3H-pyrrol-5-yl)amino]pyrimidin-5-yl]phenyl]-6-[1-(trifluoromethyl)cyclobutyl]hex-5-en-2-one is sourced from PubChem (CID 145240556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).