About [4-[6-amino-5-[(4-tert-butylphenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
[4-[6-amino-5-[(4-tert-butylphenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 54576376) has the molecular formula C32H40N4O2
and a molecular weight of 512.70 g/mol. Its IUPAC name is [4-[6-amino-5-[(4-tert-butylphenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
Molecular Properties
| Compound Name | [4-[6-amino-5-[(4-tert-butylphenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone |
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| PubChem CID | 54576376 |
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| Molecular Formula | C32H40N4O2 |
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| Molecular Weight | 512.70 g/mol |
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| Exact Mass | 512.32 |
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| IUPAC Name | [4-[6-amino-5-[(4-tert-butylphenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone |
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| SMILES | CC(C)(C)c1ccc(COc2cc(-c3ccc(C(=O)N4CCC[C@@H]4CN4CCCC4)cc3)cnc2N)cc1 |
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| InChI | InChI=1S/C32H40N4O2/c1-32(2,3)27-14-8-23(9-15-27)22-38-29-19-26(20-34-30(29)33)24-10-12-25(13-11-24)31(37)36-18-6-7-28(36)21-35-16-4-5-17-35/h8-15,19-20,28H,4-7,16-18,21-22H2,1-3H3,(H2,33,34)/t28-/m1/s1 |
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| InChIKey | XRNCYEAKFAKLOH-MUUNZHRXSA-N |
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| XLogP | 5.91 |
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| TPSA | 71.69 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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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 | 512.70 |
| LogP ≤ 5 | 5.91 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[6-amino-5-[(4-tert-butylphenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[6-amino-5-[(4-tert-butylphenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 54576376) is [4-[6-amino-5-[(4-tert-butylphenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[6-amino-5-[(4-tert-butylphenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[6-amino-5-[(4-tert-butylphenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is CC(C)(C)c1ccc(COc2cc(-c3ccc(C(=O)N4CCC[C@@H]4CN4CCCC4)cc3)cnc2N)cc1.
What is the InChIKey of [4-[6-amino-5-[(4-tert-butylphenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is XRNCYEAKFAKLOH-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H40N4O2/c1-32(2,3)27-14-8-23(9-15-27)22-38-29-19-26(20-34-30(29)33)24-10-12-25(13-11-24)31(37)36-18-6-7-28(36)21-35-16-4-5-17-35/h8-15,19-20,28H,4-7,16-18,21-22H2,1-3H3,(H2,33,34)/t28-/m1/s1.
What are the key properties of [4-[6-amino-5-[(4-tert-butylphenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[4-[6-amino-5-[(4-tert-butylphenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 512.70 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-[(4-tert-butylphenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 54576376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).