About N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118211403) has the molecular formula C28H23ClFN5O
and a molecular weight of 499.98 g/mol. Its IUPAC name is N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine.
Molecular Properties
| Compound Name | N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine |
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| PubChem CID | 118211403 |
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| Molecular Formula | C28H23ClFN5O |
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| Molecular Weight | 499.98 g/mol |
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| Exact Mass | 499.16 |
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| IUPAC Name | N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine |
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| SMILES | C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ncnc2c1ccn2Cc1ccc(OC)cc1 |
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| InChI | InChI=1S/C28H23ClFN5O/c1-17(2)23-14-31-25(22-12-19(29)6-9-24(22)30)13-26(23)34-27-21-10-11-35(28(21)33-16-32-27)15-18-4-7-20(36-3)8-5-18/h4-14,16H,1,15H2,2-3H3,(H,31,32,33,34) |
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| InChIKey | IEJXUZKUVHDSSW-UHFFFAOYSA-N |
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| XLogP | 7.12 |
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| TPSA | 64.86 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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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 | 499.98 |
| LogP ≤ 5 | 7.12 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 118211403) is N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine is C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ncnc2c1ccn2Cc1ccc(OC)cc1.
What is the InChIKey of N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is IEJXUZKUVHDSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN5O/c1-17(2)23-14-31-25(22-12-19(29)6-9-24(22)30)13-26(23)34-27-21-10-11-35(28(21)33-16-32-27)15-18-4-7-20(36-3)8-5-18/h4-14,16H,1,15H2,2-3H3,(H,31,32,33,34).
What are the key properties of N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 499.98 g/mol, XLogP of 7.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118211403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).