About ethane;6-methyl-7-[4-(methylamino)phenyl]-8-(4-pyrimidin-2-yloxyphenyl)pyrrolo[1,2-a]pyrazin-1-amine;prop-2-enal
ethane;6-methyl-7-[4-(methylamino)phenyl]-8-(4-pyrimidin-2-yloxyphenyl)pyrrolo[1,2-a]pyrazin-1-amine;prop-2-enal (PubChem CID 171535734) has the molecular formula C32H38N6O2
and a molecular weight of 538.70 g/mol. Its IUPAC name is ethane;6-methyl-7-[4-(methylamino)phenyl]-8-(4-pyrimidin-2-yloxyphenyl)pyrrolo[1,2-a]pyrazin-1-amine;prop-2-enal.
Molecular Properties
| Compound Name | ethane;6-methyl-7-[4-(methylamino)phenyl]-8-(4-pyrimidin-2-yloxyphenyl)pyrrolo[1,2-a]pyrazin-1-amine;prop-2-enal |
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| PubChem CID | 171535734 |
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| Molecular Formula | C32H38N6O2 |
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| Molecular Weight | 538.70 g/mol |
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| Exact Mass | 538.31 |
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| IUPAC Name | ethane;6-methyl-7-[4-(methylamino)phenyl]-8-(4-pyrimidin-2-yloxyphenyl)pyrrolo[1,2-a]pyrazin-1-amine;prop-2-enal |
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| SMILES | C=CC=O.CC.CC.CNc1ccc(-c2c(-c3ccc(Oc4ncccn4)cc3)c3c(N)nccn3c2C)cc1 |
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| InChI | InChI=1S/C25H22N6O.C3H4O.2C2H6/c1-16-21(17-4-8-19(27-2)9-5-17)22(23-24(26)28-14-15-31(16)23)18-6-10-20(11-7-18)32-25-29-12-3-13-30-25;1-2-3-4;2*1-2/h3-15,27H,1-2H3,(H2,26,28);2-3H,1H2;2*1-2H3 |
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| InChIKey | IYWAAUMNQNFIJI-UHFFFAOYSA-N |
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| XLogP | 7.61 |
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| TPSA | 107.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 538.70 |
| LogP ≤ 5 | 7.61 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethane;6-methyl-7-[4-(methylamino)phenyl]-8-(4-pyrimidin-2-yloxyphenyl)pyrrolo[1,2-a]pyrazin-1-amine;prop-2-enal?
The IUPAC name of ethane;6-methyl-7-[4-(methylamino)phenyl]-8-(4-pyrimidin-2-yloxyphenyl)pyrrolo[1,2-a]pyrazin-1-amine;prop-2-enal (CID 171535734) is ethane;6-methyl-7-[4-(methylamino)phenyl]-8-(4-pyrimidin-2-yloxyphenyl)pyrrolo[1,2-a]pyrazin-1-amine;prop-2-enal.
What is the SMILES notation for ethane;6-methyl-7-[4-(methylamino)phenyl]-8-(4-pyrimidin-2-yloxyphenyl)pyrrolo[1,2-a]pyrazin-1-amine;prop-2-enal?
The canonical SMILES for ethane;6-methyl-7-[4-(methylamino)phenyl]-8-(4-pyrimidin-2-yloxyphenyl)pyrrolo[1,2-a]pyrazin-1-amine;prop-2-enal is C=CC=O.CC.CC.CNc1ccc(-c2c(-c3ccc(Oc4ncccn4)cc3)c3c(N)nccn3c2C)cc1.
What is the InChIKey of ethane;6-methyl-7-[4-(methylamino)phenyl]-8-(4-pyrimidin-2-yloxyphenyl)pyrrolo[1,2-a]pyrazin-1-amine;prop-2-enal?
The InChIKey is IYWAAUMNQNFIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O.C3H4O.2C2H6/c1-16-21(17-4-8-19(27-2)9-5-17)22(23-24(26)28-14-15-31(16)23)18-6-10-20(11-7-18)32-25-29-12-3-13-30-25;1-2-3-4;2*1-2/h3-15,27H,1-2H3,(H2,26,28);2-3H,1H2;2*1-2H3.
What are the key properties of ethane;6-methyl-7-[4-(methylamino)phenyl]-8-(4-pyrimidin-2-yloxyphenyl)pyrrolo[1,2-a]pyrazin-1-amine;prop-2-enal?
ethane;6-methyl-7-[4-(methylamino)phenyl]-8-(4-pyrimidin-2-yloxyphenyl)pyrrolo[1,2-a]pyrazin-1-amine;prop-2-enal has a molecular weight of 538.70 g/mol, XLogP of 7.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-methyl-7-[4-(methylamino)phenyl]-8-(4-pyrimidin-2-yloxyphenyl)pyrrolo[1,2-a]pyrazin-1-amine;prop-2-enal is sourced from PubChem (CID 171535734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).