About N-[(4-chlorophenyl)methyl]-2-(oxan-4-ylamino)spiro[7H-pyrrolo[3,4-d]pyrimidine-5,1'-cyclobutane]-6-carboxamide;N-[[3-(dimethylcarbamoyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-2-(oxan-4-ylamino)spiro[7H-pyrrolo[3,4-d]pyrimidine-5,1'-cyclobutane]-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-2-ylmethylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-2-(oxan-4-ylamino)spiro[7H-pyrrolo[3,4-d]pyrimidine-5,1'-cyclobutane]-6-carboxamide;sulfane
N-[(4-chlorophenyl)methyl]-2-(oxan-4-ylamino)spiro[7H-pyrrolo[3,4-d]pyrimidine-5,1'-cyclobutane]-6-carboxamide;N-[[3-(dimethylcarbamoyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-2-(oxan-4-ylamino)spiro[7H-pyrrolo[3,4-d]pyrimidine-5,1'-cyclobutane]-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-2-ylmethylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-2-(oxan-4-ylamino)spiro[7H-pyrrolo[3,4-d]pyrimidine-5,1'-cyclobutane]-6-carboxamide;sulfane (PubChem CID 159605752) has the molecular formula C139H176ClFN34O16S
and a molecular weight of 2665.68 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-(oxan-4-ylamino)spiro[7H-pyrrolo[3,4-d]pyrimidine-5,1'-cyclobutane]-6-carboxamide;N-[[3-(dimethylcarbamoyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-2-(oxan-4-ylamino)spiro[7H-pyrrolo[3,4-d]pyrimidine-5,1'-cyclobutane]-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-2-ylmethylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-2-(oxan-4-ylamino)spiro[7H-pyrrolo[3,4-d]pyrimidine-5,1'-cyclobutane]-6-carboxamide;sulfane.
Frequently Asked Questions
What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-(oxan-4-ylamino)spiro[7H-pyrrolo[3,4-d]pyrimidine-5,1'-cyclobutane]-6-carboxamide;N-[[3-(dimethylcarbamoyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-2-(oxan-4-ylamino)spiro[7H-pyrrolo[3,4-d]pyrimidine-5,1'-cyclobutane]-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-2-ylmethylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-2-(oxan-4-ylamino)spiro[7H-pyrrolo[3,4-d]pyrimidine-5,1'-cyclobutane]-6-carboxamide;sulfane?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-(oxan-4-ylamino)spiro[7H-pyrrolo[3,4-d]pyrimidine-5,1'-cyclobutane]-6-carboxamide;N-[[3-(dimethylcarbamoyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-2-(oxan-4-ylamino)spiro[7H-pyrrolo[3,4-d]pyrimidine-5,1'-cyclobutane]-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-2-ylmethylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-2-(oxan-4-ylamino)spiro[7H-pyrrolo[3,4-d]pyrimidine-5,1'-cyclobutane]-6-carboxamide;sulfane (CID 159605752) is N-[(4-chlorophenyl)methyl]-2-(oxan-4-ylamino)spiro[7H-pyrrolo[3,4-d]pyrimidine-5,1'-cyclobutane]-6-carboxamide;N-[[3-(dimethylcarbamoyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-2-(oxan-4-ylamino)spiro[7H-pyrrolo[3,4-d]pyrimidine-5,1'-cyclobutane]-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-2-ylmethylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-2-(oxan-4-ylamino)spiro[7H-pyrrolo[3,4-d]pyrimidine-5,1'-cyclobutane]-6-carboxamide;sulfane.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-(oxan-4-ylamino)spiro[7H-pyrrolo[3,4-d]pyrimidine-5,1'-cyclobutane]-6-carboxamide;N-[[3-(dimethylcarbamoyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-2-(oxan-4-ylamino)spiro[7H-pyrrolo[3,4-d]pyrimidine-5,1'-cyclobutane]-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-2-ylmethylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-2-(oxan-4-ylamino)spiro[7H-pyrrolo[3,4-d]pyrimidine-5,1'-cyclobutane]-6-carboxamide;sulfane?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-(oxan-4-ylamino)spiro[7H-pyrrolo[3,4-d]pyrimidine-5,1'-cyclobutane]-6-carboxamide;N-[[3-(dimethylcarbamoyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-2-(oxan-4-ylamino)spiro[7H-pyrrolo[3,4-d]pyrimidine-5,1'-cyclobutane]-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-2-ylmethylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-2-(oxan-4-ylamino)spiro[7H-pyrrolo[3,4-d]pyrimidine-5,1'-cyclobutane]-6-carboxamide;sulfane is CC1(C)c2cnc(NCC3CCCO3)nc2CN1C(=O)N[C@H](CO)c1ccccc1.CN(C)C(=O)c1cccc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)c1.CNC(=O)c1cccc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)c1.O=C(NCc1ccc(Cl)cc1)N1Cc2nc(NC3CCOCC3)ncc2C12CCC2.O=C(N[C@H](CO)c1ccccc1)N1Cc2nc(NC3CCOCC3)ncc2C12CCC2.O=C(Nc1cnn(Cc2ccccc2F)c1)N1Cc2nc(NC3CCOCC3)ncc2C12CCC2.S.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-(oxan-4-ylamino)spiro[7H-pyrrolo[3,4-d]pyrimidine-5,1'-cyclobutane]-6-carboxamide;N-[[3-(dimethylcarbamoyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-2-(oxan-4-ylamino)spiro[7H-pyrrolo[3,4-d]pyrimidine-5,1'-cyclobutane]-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-2-ylmethylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-2-(oxan-4-ylamino)spiro[7H-pyrrolo[3,4-d]pyrimidine-5,1'-cyclobutane]-6-carboxamide;sulfane?
The InChIKey is MMBDEALJXIVMJW-XHQOQCODSA-N. The full InChI is InChI=1S/C25H28FN7O2.C24H32N6O3.C23H30N6O3.C23H29N5O3.C22H26ClN5O2.C22H29N5O3.H2S/c26-21-5-2-1-4-17(21)14-32-15-19(12-28-32)30-24(34)33-16-22-20(25(33)8-3-9-25)13-27-23(31-22)29-18-6-10-35-11-7-18;1-24(2)19-14-25-22(27-18-8-10-33-11-9-18)28-20(19)15-30(24)23(32)26-13-16-6-5-7-17(12-16)21(31)29(3)4;1-23(2)18-13-25-21(27-17-7-9-32-10-8-17)28-19(18)14-29(23)22(31)26-12-15-5-4-6-16(11-15)20(30)24-3;29-15-20(16-5-2-1-3-6-16)27-22(30)28-14-19-18(23(28)9-4-10-23)13-24-21(26-19)25-17-7-11-31-12-8-17;23-16-4-2-15(3-5-16)12-25-21(29)28-14-19-18(22(28)8-1-9-22)13-24-20(27-19)26-17-6-10-30-11-7-17;1-22(2)17-12-24-20(23-11-16-9-6-10-30-16)25-18(17)13-27(22)21(29)26-19(14-28)15-7-4-3-5-8-15;/h1-2,4-5,12-13,15,18H,3,6-11,14,16H2,(H,30,34)(H,27,29,31);5-7,12,14,18H,8-11,13,15H2,1-4H3,(H,26,32)(H,25,27,28);4-6,11,13,17H,7-10,12,14H2,1-3H3,(H,24,30)(H,26,31)(H,25,27,28);1-3,5-6,13,17,20,29H,4,7-12,14-15H2,(H,27,30)(H,24,25,26);2-5,13,17H,1,6-12,14H2,(H,25,29)(H,24,26,27);3-5,7-8,12,16,19,28H,6,9-11,13-14H2,1-2H3,(H,26,29)(H,23,24,25);1H2/t;;;20-;;16?,19-;/m...1.1./s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-(oxan-4-ylamino)spiro[7H-pyrrolo[3,4-d]pyrimidine-5,1'-cyclobutane]-6-carboxamide;N-[[3-(dimethylcarbamoyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-2-(oxan-4-ylamino)spiro[7H-pyrrolo[3,4-d]pyrimidine-5,1'-cyclobutane]-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-2-ylmethylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-2-(oxan-4-ylamino)spiro[7H-pyrrolo[3,4-d]pyrimidine-5,1'-cyclobutane]-6-carboxamide;sulfane?
N-[(4-chlorophenyl)methyl]-2-(oxan-4-ylamino)spiro[7H-pyrrolo[3,4-d]pyrimidine-5,1'-cyclobutane]-6-carboxamide;N-[[3-(dimethylcarbamoyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-2-(oxan-4-ylamino)spiro[7H-pyrrolo[3,4-d]pyrimidine-5,1'-cyclobutane]-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-2-ylmethylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-2-(oxan-4-ylamino)spiro[7H-pyrrolo[3,4-d]pyrimidine-5,1'-cyclobutane]-6-carboxamide;sulfane has a molecular weight of 2665.68 g/mol, XLogP of 18.20, 30 rotatable bonds, 15 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-(oxan-4-ylamino)spiro[7H-pyrrolo[3,4-d]pyrimidine-5,1'-cyclobutane]-6-carboxamide;N-[[3-(dimethylcarbamoyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-2-(oxan-4-ylamino)spiro[7H-pyrrolo[3,4-d]pyrimidine-5,1'-cyclobutane]-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-2-ylmethylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-2-(oxan-4-ylamino)spiro[7H-pyrrolo[3,4-d]pyrimidine-5,1'-cyclobutane]-6-carboxamide;sulfane is sourced from PubChem (CID 159605752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).