About N-[3-[2-(ethylamino)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-4-methylphenyl]-2-(2-hydroxypropan-2-yl)pyridine-4-carboxamide
N-[3-[2-(ethylamino)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-4-methylphenyl]-2-(2-hydroxypropan-2-yl)pyridine-4-carboxamide (PubChem CID 90461042) has the molecular formula C27H34N6O3
and a molecular weight of 490.61 g/mol. Its IUPAC name is N-[3-[2-(ethylamino)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-4-methylphenyl]-2-(2-hydroxypropan-2-yl)pyridine-4-carboxamide.
Molecular Properties
| Compound Name | N-[3-[2-(ethylamino)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-4-methylphenyl]-2-(2-hydroxypropan-2-yl)pyridine-4-carboxamide |
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| PubChem CID | 90461042 |
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| Molecular Formula | C27H34N6O3 |
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| Molecular Weight | 490.61 g/mol |
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| Exact Mass | 490.27 |
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| IUPAC Name | N-[3-[2-(ethylamino)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-4-methylphenyl]-2-(2-hydroxypropan-2-yl)pyridine-4-carboxamide |
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| SMILES | CCNc1nc(-c2cc(NC(=O)c3ccnc(C(C)(C)O)c3)ccc2C)cc(N2CCOC[C@H]2C)n1 |
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| InChI | InChI=1S/C27H34N6O3/c1-6-28-26-31-22(15-24(32-26)33-11-12-36-16-18(33)3)21-14-20(8-7-17(21)2)30-25(34)19-9-10-29-23(13-19)27(4,5)35/h7-10,13-15,18,35H,6,11-12,16H2,1-5H3,(H,30,34)(H,28,31,32)/t18-/m1/s1 |
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| InChIKey | HKFZTPMZSQRFCM-GOSISDBHSA-N |
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| XLogP | 3.98 |
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| TPSA | 112.50 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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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 | 490.61 |
| LogP ≤ 5 | 3.98 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[2-(ethylamino)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-4-methylphenyl]-2-(2-hydroxypropan-2-yl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[2-(ethylamino)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-4-methylphenyl]-2-(2-hydroxypropan-2-yl)pyridine-4-carboxamide (CID 90461042) is N-[3-[2-(ethylamino)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-4-methylphenyl]-2-(2-hydroxypropan-2-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[2-(ethylamino)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-4-methylphenyl]-2-(2-hydroxypropan-2-yl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[2-(ethylamino)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-4-methylphenyl]-2-(2-hydroxypropan-2-yl)pyridine-4-carboxamide is CCNc1nc(-c2cc(NC(=O)c3ccnc(C(C)(C)O)c3)ccc2C)cc(N2CCOC[C@H]2C)n1.
What is the InChIKey of N-[3-[2-(ethylamino)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-4-methylphenyl]-2-(2-hydroxypropan-2-yl)pyridine-4-carboxamide?
The InChIKey is HKFZTPMZSQRFCM-GOSISDBHSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-6-28-26-31-22(15-24(32-26)33-11-12-36-16-18(33)3)21-14-20(8-7-17(21)2)30-25(34)19-9-10-29-23(13-19)27(4,5)35/h7-10,13-15,18,35H,6,11-12,16H2,1-5H3,(H,30,34)(H,28,31,32)/t18-/m1/s1.
What are the key properties of N-[3-[2-(ethylamino)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-4-methylphenyl]-2-(2-hydroxypropan-2-yl)pyridine-4-carboxamide?
N-[3-[2-(ethylamino)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-4-methylphenyl]-2-(2-hydroxypropan-2-yl)pyridine-4-carboxamide has a molecular weight of 490.61 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(ethylamino)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-4-methylphenyl]-2-(2-hydroxypropan-2-yl)pyridine-4-carboxamide is sourced from PubChem (CID 90461042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).