About (Z)-3-amino-2-[3-[3-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]-5-methoxyphenyl]prop-2-enethial
(Z)-3-amino-2-[3-[3-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]-5-methoxyphenyl]prop-2-enethial (PubChem CID 167461131) has the molecular formula C21H22ClN5OS
and a molecular weight of 427.96 g/mol. Its IUPAC name is (Z)-3-amino-2-[3-[3-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]-5-methoxyphenyl]prop-2-enethial.
Molecular Properties
| Compound Name | (Z)-3-amino-2-[3-[3-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]-5-methoxyphenyl]prop-2-enethial |
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| PubChem CID | 167461131 |
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| Molecular Formula | C21H22ClN5OS |
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| Molecular Weight | 427.96 g/mol |
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| Exact Mass | 427.12 |
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| IUPAC Name | (Z)-3-amino-2-[3-[3-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]-5-methoxyphenyl]prop-2-enethial |
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| SMILES | COc1cc(/C(C=S)=C/N)cc(C2CCC(n3ccc4c(N)nc(Cl)nc43)C2)c1 |
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| InChI | InChI=1S/C21H22ClN5OS/c1-28-17-8-13(6-14(9-17)15(10-23)11-29)12-2-3-16(7-12)27-5-4-18-19(24)25-21(22)26-20(18)27/h4-6,8-12,16H,2-3,7,23H2,1H3,(H2,24,25,26)/b15-10+ |
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| InChIKey | VGBSAAROGPVWRN-XNTDXEJSSA-N |
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| XLogP | 4.48 |
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| TPSA | 91.98 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 29 |
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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 | 427.96 |
| LogP ≤ 5 | 4.48 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-3-amino-2-[3-[3-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]-5-methoxyphenyl]prop-2-enethial?
The IUPAC name of (Z)-3-amino-2-[3-[3-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]-5-methoxyphenyl]prop-2-enethial (CID 167461131) is (Z)-3-amino-2-[3-[3-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]-5-methoxyphenyl]prop-2-enethial.
What is the SMILES notation for (Z)-3-amino-2-[3-[3-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]-5-methoxyphenyl]prop-2-enethial?
The canonical SMILES for (Z)-3-amino-2-[3-[3-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]-5-methoxyphenyl]prop-2-enethial is COc1cc(/C(C=S)=C/N)cc(C2CCC(n3ccc4c(N)nc(Cl)nc43)C2)c1.
What is the InChIKey of (Z)-3-amino-2-[3-[3-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]-5-methoxyphenyl]prop-2-enethial?
The InChIKey is VGBSAAROGPVWRN-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H22ClN5OS/c1-28-17-8-13(6-14(9-17)15(10-23)11-29)12-2-3-16(7-12)27-5-4-18-19(24)25-21(22)26-20(18)27/h4-6,8-12,16H,2-3,7,23H2,1H3,(H2,24,25,26)/b15-10+.
What are the key properties of (Z)-3-amino-2-[3-[3-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]-5-methoxyphenyl]prop-2-enethial?
(Z)-3-amino-2-[3-[3-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]-5-methoxyphenyl]prop-2-enethial has a molecular weight of 427.96 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-[3-[3-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]-5-methoxyphenyl]prop-2-enethial is sourced from PubChem (CID 167461131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).