About N-[5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide
N-[5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide (PubChem CID 137370835) has the molecular formula C25H25ClFN7O3S
and a molecular weight of 558.04 g/mol. Its IUPAC name is N-[5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide.
Molecular Properties
| Compound Name | N-[5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide |
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| PubChem CID | 137370835 |
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| Molecular Formula | C25H25ClFN7O3S |
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| Molecular Weight | 558.04 g/mol |
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| Exact Mass | 557.14 |
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| IUPAC Name | N-[5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide |
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| SMILES | Cc1ncc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)cc1NS(=O)(=O)CCN1CCOCC1 |
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| InChI | InChI=1S/C25H25ClFN7O3S/c1-16-23(33-38(35,36)11-8-34-6-9-37-10-7-34)12-17(14-28-16)21-4-5-22-24(32-21)25(30-15-29-22)31-18-2-3-20(27)19(26)13-18/h2-5,12-15,33H,6-11H2,1H3,(H,29,30,31) |
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| InChIKey | JXCQSSHSVGLBSA-UHFFFAOYSA-N |
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| XLogP | 4.01 |
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| TPSA | 122.23 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 558.04 |
| LogP ≤ 5 | 4.01 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of N-[5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide?
The IUPAC name of N-[5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide (CID 137370835) is N-[5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide.
What is the SMILES notation for N-[5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide?
The canonical SMILES for N-[5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide is Cc1ncc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)cc1NS(=O)(=O)CCN1CCOCC1.
What is the InChIKey of N-[5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide?
The InChIKey is JXCQSSHSVGLBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN7O3S/c1-16-23(33-38(35,36)11-8-34-6-9-37-10-7-34)12-17(14-28-16)21-4-5-22-24(32-21)25(30-15-29-22)31-18-2-3-20(27)19(26)13-18/h2-5,12-15,33H,6-11H2,1H3,(H,29,30,31).
What are the key properties of N-[5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide?
N-[5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide has a molecular weight of 558.04 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide is sourced from PubChem (CID 137370835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).