About [(1S)-1-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-2-tert-butylcyclobutyl]-methylcarbamic acid
[(1S)-1-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-2-tert-butylcyclobutyl]-methylcarbamic acid (PubChem CID 150824047) has the molecular formula C25H33F3N6O3
and a molecular weight of 522.57 g/mol. Its IUPAC name is [(1S)-1-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-2-tert-butylcyclobutyl]-methylcarbamic acid.
Molecular Properties
| Compound Name | [(1S)-1-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-2-tert-butylcyclobutyl]-methylcarbamic acid |
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| PubChem CID | 150824047 |
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| Molecular Formula | C25H33F3N6O3 |
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| Molecular Weight | 522.57 g/mol |
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| Exact Mass | 522.26 |
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| IUPAC Name | [(1S)-1-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-2-tert-butylcyclobutyl]-methylcarbamic acid |
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| SMILES | CC1COCCN1c1nc(-c2cnc(N)cc2C(F)(F)F)cc([C@]2(N(C)C(=O)O)CCC2C(C)(C)C)n1 |
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| InChI | InChI=1S/C25H33F3N6O3/c1-14-13-37-9-8-34(14)21-31-17(15-12-30-20(29)10-16(15)25(26,27)28)11-19(32-21)24(33(5)22(35)36)7-6-18(24)23(2,3)4/h10-12,14,18H,6-9,13H2,1-5H3,(H2,29,30)(H,35,36)/t14?,18?,24-/m0/s1 |
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| InChIKey | KKNOAIGCQPGCTL-SQFHBJTLSA-N |
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| XLogP | 4.63 |
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| TPSA | 117.70 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 522.57 |
| LogP ≤ 5 | 4.63 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [(1S)-1-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-2-tert-butylcyclobutyl]-methylcarbamic acid?
The IUPAC name of [(1S)-1-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-2-tert-butylcyclobutyl]-methylcarbamic acid (CID 150824047) is [(1S)-1-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-2-tert-butylcyclobutyl]-methylcarbamic acid.
What is the SMILES notation for [(1S)-1-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-2-tert-butylcyclobutyl]-methylcarbamic acid?
The canonical SMILES for [(1S)-1-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-2-tert-butylcyclobutyl]-methylcarbamic acid is CC1COCCN1c1nc(-c2cnc(N)cc2C(F)(F)F)cc([C@]2(N(C)C(=O)O)CCC2C(C)(C)C)n1.
What is the InChIKey of [(1S)-1-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-2-tert-butylcyclobutyl]-methylcarbamic acid?
The InChIKey is KKNOAIGCQPGCTL-SQFHBJTLSA-N. The full InChI is InChI=1S/C25H33F3N6O3/c1-14-13-37-9-8-34(14)21-31-17(15-12-30-20(29)10-16(15)25(26,27)28)11-19(32-21)24(33(5)22(35)36)7-6-18(24)23(2,3)4/h10-12,14,18H,6-9,13H2,1-5H3,(H2,29,30)(H,35,36)/t14?,18?,24-/m0/s1.
What are the key properties of [(1S)-1-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-2-tert-butylcyclobutyl]-methylcarbamic acid?
[(1S)-1-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-2-tert-butylcyclobutyl]-methylcarbamic acid has a molecular weight of 522.57 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-2-tert-butylcyclobutyl]-methylcarbamic acid is sourced from PubChem (CID 150824047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).