About N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-4-[5-(3-propan-2-yloxyphenyl)thiophen-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-4-[5-(3-propan-2-yloxyphenyl)thiophen-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 25262602) has the molecular formula C30H28N6OS
and a molecular weight of 520.66 g/mol. Its IUPAC name is N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-4-[5-(3-propan-2-yloxyphenyl)thiophen-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
Molecular Properties
| Compound Name | N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-4-[5-(3-propan-2-yloxyphenyl)thiophen-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine |
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| PubChem CID | 25262602 |
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| Molecular Formula | C30H28N6OS |
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| Molecular Weight | 520.66 g/mol |
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| Exact Mass | 520.20 |
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| IUPAC Name | N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-4-[5-(3-propan-2-yloxyphenyl)thiophen-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine |
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| SMILES | Cc1nccn1Cc1ccc(Nc2nc(-c3ccc(-c4cccc(OC(C)C)c4)s3)c3cc[nH]c3n2)cc1 |
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| InChI | InChI=1S/C30H28N6OS/c1-19(2)37-24-6-4-5-22(17-24)26-11-12-27(38-26)28-25-13-14-32-29(25)35-30(34-28)33-23-9-7-21(8-10-23)18-36-16-15-31-20(36)3/h4-17,19H,18H2,1-3H3,(H2,32,33,34,35) |
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| InChIKey | OPSNJVIIISNQGQ-UHFFFAOYSA-N |
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| XLogP | 7.44 |
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| TPSA | 80.65 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 520.66 |
| LogP ≤ 5 | 7.44 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-4-[5-(3-propan-2-yloxyphenyl)thiophen-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-4-[5-(3-propan-2-yloxyphenyl)thiophen-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-4-[5-(3-propan-2-yloxyphenyl)thiophen-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 25262602) is N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-4-[5-(3-propan-2-yloxyphenyl)thiophen-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-4-[5-(3-propan-2-yloxyphenyl)thiophen-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-4-[5-(3-propan-2-yloxyphenyl)thiophen-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is Cc1nccn1Cc1ccc(Nc2nc(-c3ccc(-c4cccc(OC(C)C)c4)s3)c3cc[nH]c3n2)cc1.
What is the InChIKey of N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-4-[5-(3-propan-2-yloxyphenyl)thiophen-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is OPSNJVIIISNQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6OS/c1-19(2)37-24-6-4-5-22(17-24)26-11-12-27(38-26)28-25-13-14-32-29(25)35-30(34-28)33-23-9-7-21(8-10-23)18-36-16-15-31-20(36)3/h4-17,19H,18H2,1-3H3,(H2,32,33,34,35).
What are the key properties of N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-4-[5-(3-propan-2-yloxyphenyl)thiophen-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-4-[5-(3-propan-2-yloxyphenyl)thiophen-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 520.66 g/mol, XLogP of 7.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-4-[5-(3-propan-2-yloxyphenyl)thiophen-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 25262602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).