About (3R)-4-[4-(2-cyclopropylethynyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine
(3R)-4-[4-(2-cyclopropylethynyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine (PubChem CID 118869152) has the molecular formula C26H29N5O2
and a molecular weight of 443.55 g/mol. Its IUPAC name is (3R)-4-[4-(2-cyclopropylethynyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine.
Molecular Properties
| Compound Name | (3R)-4-[4-(2-cyclopropylethynyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine |
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| PubChem CID | 118869152 |
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| Molecular Formula | C26H29N5O2 |
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| Molecular Weight | 443.55 g/mol |
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| Exact Mass | 443.23 |
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| IUPAC Name | (3R)-4-[4-(2-cyclopropylethynyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine |
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| SMILES | C[C@@H]1COCCN1c1cc(C#CC2CC2)c2ccnc(-c3ccnn3C3CCCCO3)c2n1 |
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| InChI | InChI=1S/C26H29N5O2/c1-18-17-32-15-13-30(18)23-16-20(8-7-19-5-6-19)21-9-11-27-26(25(21)29-23)22-10-12-28-31(22)24-4-2-3-14-33-24/h9-12,16,18-19,24H,2-6,13-15,17H2,1H3/t18-,24?/m1/s1 |
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| InChIKey | FLRJBLMLRSCJPD-QFADGXAASA-N |
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| XLogP | 4.18 |
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| TPSA | 65.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 33 |
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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 | 443.55 |
| LogP ≤ 5 | 4.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3R)-4-[4-(2-cyclopropylethynyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine?
The IUPAC name of (3R)-4-[4-(2-cyclopropylethynyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine (CID 118869152) is (3R)-4-[4-(2-cyclopropylethynyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine.
What is the SMILES notation for (3R)-4-[4-(2-cyclopropylethynyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine?
The canonical SMILES for (3R)-4-[4-(2-cyclopropylethynyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine is C[C@@H]1COCCN1c1cc(C#CC2CC2)c2ccnc(-c3ccnn3C3CCCCO3)c2n1.
What is the InChIKey of (3R)-4-[4-(2-cyclopropylethynyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine?
The InChIKey is FLRJBLMLRSCJPD-QFADGXAASA-N. The full InChI is InChI=1S/C26H29N5O2/c1-18-17-32-15-13-30(18)23-16-20(8-7-19-5-6-19)21-9-11-27-26(25(21)29-23)22-10-12-28-31(22)24-4-2-3-14-33-24/h9-12,16,18-19,24H,2-6,13-15,17H2,1H3/t18-,24?/m1/s1.
What are the key properties of (3R)-4-[4-(2-cyclopropylethynyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine?
(3R)-4-[4-(2-cyclopropylethynyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine has a molecular weight of 443.55 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-(2-cyclopropylethynyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine is sourced from PubChem (CID 118869152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).