About benzyl (2S)-2-(cyanomethyl)-4-[7-[8-(difluoromethyl)naphthalen-1-yl]-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
benzyl (2S)-2-(cyanomethyl)-4-[7-[8-(difluoromethyl)naphthalen-1-yl]-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 164519964) has the molecular formula C41H46F2N8O3
and a molecular weight of 736.87 g/mol. Its IUPAC name is benzyl (2S)-2-(cyanomethyl)-4-[7-[8-(difluoromethyl)naphthalen-1-yl]-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.
Analyze benzyl (2S)-2-(cyanomethyl)-4-[7-[8-(difluoromethyl)naphthalen-1-yl]-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[7-[8-(difluoromethyl)naphthalen-1-yl]-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[7-[8-(difluoromethyl)naphthalen-1-yl]-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 164519964) is benzyl (2S)-2-(cyanomethyl)-4-[7-[8-(difluoromethyl)naphthalen-1-yl]-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-(cyanomethyl)-4-[7-[8-(difluoromethyl)naphthalen-1-yl]-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(cyanomethyl)-4-[7-[8-(difluoromethyl)naphthalen-1-yl]-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CN1CCN(C2(COc3nc4c(c(N5CCN(C(=O)OCc6ccccc6)[C@@H](CC#N)C5)n3)CCN(c3cccc5cccc(C(F)F)c35)C4)CC2)CC1.
What is the InChIKey of benzyl (2S)-2-(cyanomethyl)-4-[7-[8-(difluoromethyl)naphthalen-1-yl]-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is OYRMRCNLDMDPGQ-HKBQPEDESA-N. The full InChI is InChI=1S/C41H46F2N8O3/c1-47-19-22-50(23-20-47)41(15-16-41)28-54-39-45-34-26-48(35-12-6-10-30-9-5-11-33(36(30)35)37(42)43)18-14-32(34)38(46-39)49-21-24-51(31(25-49)13-17-44)40(52)53-27-29-7-3-2-4-8-29/h2-12,31,37H,13-16,18-28H2,1H3/t31-/m0/s1.
What are the key properties of benzyl (2S)-2-(cyanomethyl)-4-[7-[8-(difluoromethyl)naphthalen-1-yl]-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
benzyl (2S)-2-(cyanomethyl)-4-[7-[8-(difluoromethyl)naphthalen-1-yl]-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 736.87 g/mol, XLogP of 6.03, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(cyanomethyl)-4-[7-[8-(difluoromethyl)naphthalen-1-yl]-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 164519964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).