About 1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide
1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide (PubChem CID 168850413) has the molecular formula C34H39N9O4S
and a molecular weight of 669.81 g/mol. Its IUPAC name is 1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide.
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide?
The IUPAC name of 1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide (CID 168850413) is 1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide is C[C@H](Oc1cc(-n2ccc(C(=O)N(C)C3COC3)n2)nc(-c2onc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1CCCN1C.
What is the InChIKey of 1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide?
The InChIKey is LPUKIUZDTNDJCL-XERJKTSJSA-N. The full InChI is InChI=1S/C34H39N9O4S/c1-19(24-8-6-13-41(24)2)46-27-15-26(43-14-10-23(39-43)33(44)42(3)20-17-45-18-20)37-32(38-27)29-21-7-4-11-34(30(21)40-47-29)12-5-9-25-28(34)22(16-35)31(36)48-25/h10,14-15,19-20,24H,4-9,11-13,17-18,36H2,1-3H3/t19-,24-,34-/m0/s1.
What are the key properties of 1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide?
1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide has a molecular weight of 669.81 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 168850413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).