About N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methylpyrimidine-5-carboxamide
N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methylpyrimidine-5-carboxamide (PubChem CID 118473373) has the molecular formula C28H32N4O3
and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methylpyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methylpyrimidine-5-carboxamide |
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| PubChem CID | 118473373 |
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| Molecular Formula | C28H32N4O3 |
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| Molecular Weight | 472.59 g/mol |
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| Exact Mass | 472.25 |
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| IUPAC Name | N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methylpyrimidine-5-carboxamide |
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| SMILES | Cc1ncncc1C(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1 |
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| InChI | InChI=1S/C28H32N4O3/c1-19(31-28(33)27-15-29-18-30-20(27)2)22-5-9-25(10-6-22)35-26-13-14-32(16-26)23-7-11-24(12-8-23)34-17-21-3-4-21/h5-12,15,18-19,21,26H,3-4,13-14,16-17H2,1-2H3,(H,31,33)/t19-,26+/m0/s1 |
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| InChIKey | DXLZGXIXNNOJTH-AFMDSPMNSA-N |
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| XLogP | 4.72 |
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| TPSA | 76.58 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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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 | 472.59 |
| LogP ≤ 5 | 4.72 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methylpyrimidine-5-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methylpyrimidine-5-carboxamide (CID 118473373) is N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methylpyrimidine-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methylpyrimidine-5-carboxamide is Cc1ncncc1C(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methylpyrimidine-5-carboxamide?
The InChIKey is DXLZGXIXNNOJTH-AFMDSPMNSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-19(31-28(33)27-15-29-18-30-20(27)2)22-5-9-25(10-6-22)35-26-13-14-32(16-26)23-7-11-24(12-8-23)34-17-21-3-4-21/h5-12,15,18-19,21,26H,3-4,13-14,16-17H2,1-2H3,(H,31,33)/t19-,26+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methylpyrimidine-5-carboxamide?
N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methylpyrimidine-5-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 118473373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).