About acetylene;(2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one
acetylene;(2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one (PubChem CID 168909586) has the molecular formula C28H36N6O4
and a molecular weight of 520.63 g/mol. Its IUPAC name is acetylene;(2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one.
Molecular Properties
| Compound Name | acetylene;(2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one |
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| PubChem CID | 168909586 |
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| Molecular Formula | C28H36N6O4 |
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| Molecular Weight | 520.63 g/mol |
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| Exact Mass | 520.28 |
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| IUPAC Name | acetylene;(2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one |
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| SMILES | C#C.CCC/C(C(=O)[C@H]1CCCCC1=O)=C(/N)c1nc(OC[C@@H]2CCCN2C)cc(Oc2cncnc2)n1 |
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| InChI | InChI=1S/C26H34N6O4.C2H2/c1-3-7-20(25(34)19-9-4-5-10-21(19)33)24(27)26-30-22(35-15-17-8-6-11-32(17)2)12-23(31-26)36-18-13-28-16-29-14-18;1-2/h12-14,16-17,19H,3-11,15,27H2,1-2H3;1-2H/b24-20-;/t17-,19-;/m0./s1 |
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| InChIKey | FVPVSAYGVYUVPP-RQCMUWPVSA-N |
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| XLogP | 3.58 |
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| TPSA | 133.42 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 520.63 |
| LogP ≤ 5 | 3.58 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze acetylene;(2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of acetylene;(2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one?
The IUPAC name of acetylene;(2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one (CID 168909586) is acetylene;(2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one.
What is the SMILES notation for acetylene;(2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one?
The canonical SMILES for acetylene;(2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one is C#C.CCC/C(C(=O)[C@H]1CCCCC1=O)=C(/N)c1nc(OC[C@@H]2CCCN2C)cc(Oc2cncnc2)n1.
What is the InChIKey of acetylene;(2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one?
The InChIKey is FVPVSAYGVYUVPP-RQCMUWPVSA-N. The full InChI is InChI=1S/C26H34N6O4.C2H2/c1-3-7-20(25(34)19-9-4-5-10-21(19)33)24(27)26-30-22(35-15-17-8-6-11-32(17)2)12-23(31-26)36-18-13-28-16-29-14-18;1-2/h12-14,16-17,19H,3-11,15,27H2,1-2H3;1-2H/b24-20-;/t17-,19-;/m0./s1.
What are the key properties of acetylene;(2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one?
acetylene;(2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one has a molecular weight of 520.63 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one is sourced from PubChem (CID 168909586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).