About [5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-2-yl]amino]-2-pyridinyl]-morpholin-4-ylmethanone
[5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-2-yl]amino]-2-pyridinyl]-morpholin-4-ylmethanone (PubChem CID 163462509) has the molecular formula C28H28F2N6O3
and a molecular weight of 534.57 g/mol. Its IUPAC name is [5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-2-yl]amino]-2-pyridinyl]-morpholin-4-ylmethanone.
Molecular Properties
| Compound Name | [5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-2-yl]amino]-2-pyridinyl]-morpholin-4-ylmethanone |
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| PubChem CID | 163462509 |
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| Molecular Formula | C28H28F2N6O3 |
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| Molecular Weight | 534.57 g/mol |
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| Exact Mass | 534.22 |
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| IUPAC Name | [5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-2-yl]amino]-2-pyridinyl]-morpholin-4-ylmethanone |
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| SMILES | O=C(c1ccc(Nc2ncc3c(n2)C(c2cc(F)c(CN4CCOCC4)c(F)c2)C=C3)cn1)N1CCOCC1 |
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| InChI | InChI=1S/C28H28F2N6O3/c29-23-13-19(14-24(30)22(23)17-35-5-9-38-10-6-35)21-3-1-18-15-32-28(34-26(18)21)33-20-2-4-25(31-16-20)27(37)36-7-11-39-12-8-36/h1-4,13-16,21H,5-12,17H2,(H,32,33,34) |
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| InChIKey | BPULDGHPJUAHAB-UHFFFAOYSA-N |
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| XLogP | 3.36 |
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| TPSA | 92.71 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 534.57 |
| LogP ≤ 5 | 3.36 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-2-yl]amino]-2-pyridinyl]-morpholin-4-ylmethanone?
The IUPAC name of [5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-2-yl]amino]-2-pyridinyl]-morpholin-4-ylmethanone (CID 163462509) is [5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-2-yl]amino]-2-pyridinyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-2-yl]amino]-2-pyridinyl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-2-yl]amino]-2-pyridinyl]-morpholin-4-ylmethanone is O=C(c1ccc(Nc2ncc3c(n2)C(c2cc(F)c(CN4CCOCC4)c(F)c2)C=C3)cn1)N1CCOCC1.
What is the InChIKey of [5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-2-yl]amino]-2-pyridinyl]-morpholin-4-ylmethanone?
The InChIKey is BPULDGHPJUAHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N6O3/c29-23-13-19(14-24(30)22(23)17-35-5-9-38-10-6-35)21-3-1-18-15-32-28(34-26(18)21)33-20-2-4-25(31-16-20)27(37)36-7-11-39-12-8-36/h1-4,13-16,21H,5-12,17H2,(H,32,33,34).
What are the key properties of [5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-2-yl]amino]-2-pyridinyl]-morpholin-4-ylmethanone?
[5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-2-yl]amino]-2-pyridinyl]-morpholin-4-ylmethanone has a molecular weight of 534.57 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-2-yl]amino]-2-pyridinyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 163462509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).