About [(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]-[4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methanone
[(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]-[4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methanone (PubChem CID 25144114) has the molecular formula C34H28N6O2
and a molecular weight of 552.64 g/mol. Its IUPAC name is [(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]-[4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methanone.
Molecular Properties
| Compound Name | [(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]-[4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methanone |
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| PubChem CID | 25144114 |
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| Molecular Formula | C34H28N6O2 |
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| Molecular Weight | 552.64 g/mol |
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| Exact Mass | 552.23 |
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| IUPAC Name | [(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]-[4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methanone |
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| SMILES | O=C(c1ccc(-c2cnc3ncc(C4(c5ccc6ncccc6c5)CC4)n3c2)cc1)N1CC[C@H](Oc2ccccn2)C1 |
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| InChI | InChI=1S/C34H28N6O2/c41-32(39-17-12-28(22-39)42-31-5-1-2-15-36-31)24-8-6-23(7-9-24)26-19-37-33-38-20-30(40(33)21-26)34(13-14-34)27-10-11-29-25(18-27)4-3-16-35-29/h1-11,15-16,18-21,28H,12-14,17,22H2/t28-/m0/s1 |
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| InChIKey | CZZDGYJRLOHXBP-NDEPHWFRSA-N |
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| XLogP | 5.71 |
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| TPSA | 85.51 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 552.64 |
| LogP ≤ 5 | 5.71 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]-[4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methanone?
The IUPAC name of [(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]-[4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methanone (CID 25144114) is [(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]-[4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methanone.
What is the SMILES notation for [(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]-[4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methanone?
The canonical SMILES for [(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]-[4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methanone is O=C(c1ccc(-c2cnc3ncc(C4(c5ccc6ncccc6c5)CC4)n3c2)cc1)N1CC[C@H](Oc2ccccn2)C1.
What is the InChIKey of [(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]-[4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methanone?
The InChIKey is CZZDGYJRLOHXBP-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H28N6O2/c41-32(39-17-12-28(22-39)42-31-5-1-2-15-36-31)24-8-6-23(7-9-24)26-19-37-33-38-20-30(40(33)21-26)34(13-14-34)27-10-11-29-25(18-27)4-3-16-35-29/h1-11,15-16,18-21,28H,12-14,17,22H2/t28-/m0/s1.
What are the key properties of [(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]-[4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methanone?
[(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]-[4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methanone has a molecular weight of 552.64 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]-[4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methanone is sourced from PubChem (CID 25144114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).