About (3S)-4-[7-(2-chloro-4-pyridinyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
(3S)-4-[7-(2-chloro-4-pyridinyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 59703386) has the molecular formula C22H25ClN6O2
and a molecular weight of 440.94 g/mol. Its IUPAC name is (3S)-4-[7-(2-chloro-4-pyridinyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine.
Molecular Properties
| Compound Name | (3S)-4-[7-(2-chloro-4-pyridinyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine |
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| PubChem CID | 59703386 |
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| Molecular Formula | C22H25ClN6O2 |
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| Molecular Weight | 440.94 g/mol |
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| Exact Mass | 440.17 |
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| IUPAC Name | (3S)-4-[7-(2-chloro-4-pyridinyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine |
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| SMILES | C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccnc(Cl)c3)nc2n1 |
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| InChI | InChI=1S/C22H25ClN6O2/c1-14-12-30-9-7-28(14)21-17-3-4-18(16-5-6-24-19(23)11-16)25-20(17)26-22(27-21)29-8-10-31-13-15(29)2/h3-6,11,14-15H,7-10,12-13H2,1-2H3/t14-,15-/m0/s1 |
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| InChIKey | FAJMCMIHULHOGP-GJZGRUSLSA-N |
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| XLogP | 3.19 |
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| TPSA | 76.50 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 31 |
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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 | 440.94 |
| LogP ≤ 5 | 3.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3S)-4-[7-(2-chloro-4-pyridinyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of (3S)-4-[7-(2-chloro-4-pyridinyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine (CID 59703386) is (3S)-4-[7-(2-chloro-4-pyridinyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for (3S)-4-[7-(2-chloro-4-pyridinyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for (3S)-4-[7-(2-chloro-4-pyridinyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine is C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccnc(Cl)c3)nc2n1.
What is the InChIKey of (3S)-4-[7-(2-chloro-4-pyridinyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is FAJMCMIHULHOGP-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H25ClN6O2/c1-14-12-30-9-7-28(14)21-17-3-4-18(16-5-6-24-19(23)11-16)25-20(17)26-22(27-21)29-8-10-31-13-15(29)2/h3-6,11,14-15H,7-10,12-13H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (3S)-4-[7-(2-chloro-4-pyridinyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
(3S)-4-[7-(2-chloro-4-pyridinyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 440.94 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[7-(2-chloro-4-pyridinyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 59703386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).