About (Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-[(2-hydroxypropylamino)methyl]phenyl]prop-2-en-1-one
(Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-[(2-hydroxypropylamino)methyl]phenyl]prop-2-en-1-one (PubChem CID 146258057) has the molecular formula C26H31N5O4S
and a molecular weight of 509.63 g/mol. Its IUPAC name is (Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-[(2-hydroxypropylamino)methyl]phenyl]prop-2-en-1-one.
Molecular Properties
| Compound Name | (Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-[(2-hydroxypropylamino)methyl]phenyl]prop-2-en-1-one |
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| PubChem CID | 146258057 |
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| Molecular Formula | C26H31N5O4S |
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| Molecular Weight | 509.63 g/mol |
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| Exact Mass | 509.21 |
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| IUPAC Name | (Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-[(2-hydroxypropylamino)methyl]phenyl]prop-2-en-1-one |
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| SMILES | CC(O)CNCc1ccc(/C(N)=C/C(=O)c2nc(-c3ccc(S(=O)(=O)C(C)C)cc3)cnc2N)cc1 |
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| InChI | InChI=1S/C26H31N5O4S/c1-16(2)36(34,35)21-10-8-20(9-11-21)23-15-30-26(28)25(31-23)24(33)12-22(27)19-6-4-18(5-7-19)14-29-13-17(3)32/h4-12,15-17,29,32H,13-14,27H2,1-3H3,(H2,28,30)/b22-12- |
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| InChIKey | XFSCQVODSYGLTR-UUYOSTAYSA-N |
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| XLogP | 2.56 |
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| TPSA | 161.29 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 509.63 |
| LogP ≤ 5 | 2.56 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-[(2-hydroxypropylamino)methyl]phenyl]prop-2-en-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-[(2-hydroxypropylamino)methyl]phenyl]prop-2-en-1-one?
The IUPAC name of (Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-[(2-hydroxypropylamino)methyl]phenyl]prop-2-en-1-one (CID 146258057) is (Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-[(2-hydroxypropylamino)methyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-[(2-hydroxypropylamino)methyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-[(2-hydroxypropylamino)methyl]phenyl]prop-2-en-1-one is CC(O)CNCc1ccc(/C(N)=C/C(=O)c2nc(-c3ccc(S(=O)(=O)C(C)C)cc3)cnc2N)cc1.
What is the InChIKey of (Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-[(2-hydroxypropylamino)methyl]phenyl]prop-2-en-1-one?
The InChIKey is XFSCQVODSYGLTR-UUYOSTAYSA-N. The full InChI is InChI=1S/C26H31N5O4S/c1-16(2)36(34,35)21-10-8-20(9-11-21)23-15-30-26(28)25(31-23)24(33)12-22(27)19-6-4-18(5-7-19)14-29-13-17(3)32/h4-12,15-17,29,32H,13-14,27H2,1-3H3,(H2,28,30)/b22-12-.
What are the key properties of (Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-[(2-hydroxypropylamino)methyl]phenyl]prop-2-en-1-one?
(Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-[(2-hydroxypropylamino)methyl]phenyl]prop-2-en-1-one has a molecular weight of 509.63 g/mol, XLogP of 2.56, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-[(2-hydroxypropylamino)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 146258057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).