About 1-[4-[4-[4-amino-5-(4-chloro-3-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
1-[4-[4-[4-amino-5-(4-chloro-3-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 155310036) has the molecular formula C25H26ClN7O2
and a molecular weight of 491.98 g/mol. Its IUPAC name is 1-[4-[4-[4-amino-5-(4-chloro-3-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[4-[4-[4-amino-5-(4-chloro-3-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one |
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| PubChem CID | 155310036 |
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| Molecular Formula | C25H26ClN7O2 |
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| Molecular Weight | 491.98 g/mol |
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| Exact Mass | 491.18 |
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| IUPAC Name | 1-[4-[4-[4-amino-5-(4-chloro-3-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one |
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| SMILES | C=CC(=O)N1CCC(n2cc(-c3c(-c4ccc(Cl)c(OC)c4)c4c(N)ncnc4n3C)cn2)CC1 |
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| InChI | InChI=1S/C25H26ClN7O2/c1-4-20(34)32-9-7-17(8-10-32)33-13-16(12-30-33)23-21(15-5-6-18(26)19(11-15)35-3)22-24(27)28-14-29-25(22)31(23)2/h4-6,11-14,17H,1,7-10H2,2-3H3,(H2,27,28,29) |
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| InChIKey | RAHIGANULUZQKU-UHFFFAOYSA-N |
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| XLogP | 4.09 |
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| TPSA | 104.09 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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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 | 491.98 |
| LogP ≤ 5 | 4.09 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze 1-[4-[4-[4-amino-5-(4-chloro-3-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[4-[4-amino-5-(4-chloro-3-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-[4-amino-5-(4-chloro-3-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 155310036) is 1-[4-[4-[4-amino-5-(4-chloro-3-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-[4-amino-5-(4-chloro-3-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-[4-amino-5-(4-chloro-3-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2cc(-c3c(-c4ccc(Cl)c(OC)c4)c4c(N)ncnc4n3C)cn2)CC1.
What is the InChIKey of 1-[4-[4-[4-amino-5-(4-chloro-3-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is RAHIGANULUZQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O2/c1-4-20(34)32-9-7-17(8-10-32)33-13-16(12-30-33)23-21(15-5-6-18(26)19(11-15)35-3)22-24(27)28-14-29-25(22)31(23)2/h4-6,11-14,17H,1,7-10H2,2-3H3,(H2,27,28,29).
What are the key properties of 1-[4-[4-[4-amino-5-(4-chloro-3-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[4-[4-amino-5-(4-chloro-3-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 491.98 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-amino-5-(4-chloro-3-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155310036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).