About 4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(9-amino-2-azaspiro[4.4]nonan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]-(2-hydroxyethyl)amino]ethanol;1-[1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidin-3-yl]ethanone
4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(9-amino-2-azaspiro[4.4]nonan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]-(2-hydroxyethyl)amino]ethanol;1-[1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidin-3-yl]ethanone (PubChem CID 159367054) has the molecular formula C121H130F6N38O11S
and a molecular weight of 2438.68 g/mol. Its IUPAC name is 4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(9-amino-2-azaspiro[4.4]nonan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]-(2-hydroxyethyl)amino]ethanol;1-[1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidin-3-yl]ethanone.
Frequently Asked Questions
What is the IUPAC name of 4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(9-amino-2-azaspiro[4.4]nonan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]-(2-hydroxyethyl)amino]ethanol;1-[1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidin-3-yl]ethanone?
The IUPAC name of 4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(9-amino-2-azaspiro[4.4]nonan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]-(2-hydroxyethyl)amino]ethanol;1-[1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidin-3-yl]ethanone (CID 159367054) is 4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(9-amino-2-azaspiro[4.4]nonan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]-(2-hydroxyethyl)amino]ethanol;1-[1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidin-3-yl]ethanone.
What is the SMILES notation for 4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(9-amino-2-azaspiro[4.4]nonan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]-(2-hydroxyethyl)amino]ethanol;1-[1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidin-3-yl]ethanone?
The canonical SMILES for 4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(9-amino-2-azaspiro[4.4]nonan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]-(2-hydroxyethyl)amino]ethanol;1-[1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidin-3-yl]ethanone is CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc(C(C)O)nc3)nc(N3CCC4(CCCC4N)C3)c12.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CCC(C(C)=O)C3)c12.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N(CCO)CCO)c12.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4C[C@@H]3C[C@H]4NCCO)c12.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc4c(c3)S(=O)C=C4)nc(N3CC4(CC[C@H]4N)C3)c12.
What is the InChIKey of 4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(9-amino-2-azaspiro[4.4]nonan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]-(2-hydroxyethyl)amino]ethanol;1-[1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidin-3-yl]ethanone?
The InChIKey is LJGLVQBTHREFCJ-XQZKFPMRSA-N. The full InChI is InChI=1S/C26H31FN8O3.C25H28F2N8O2.C24H27FN8O2.C24H22FN7O2S.C22H22FN7O2/c1-14-29-11-18(12-30-14)38-26-32-24-22(19-8-16(27)9-20(28-2)23(19)31-24)25(33-26)35-13-15-7-17(35)10-21(15)34(3-5-36)4-6-37;1-12(36)21-30-9-13(10-31-21)37-24-33-22-18(17-19(27)14(26)8-15(29-2)20(17)32-22)23(34-24)35-7-6-25(11-35)5-3-4-16(25)28;1-12-28-9-16(10-29-12)35-24-31-22-20(17-6-14(25)7-19(26-2)21(17)30-22)23(32-24)33-11-13-5-15(33)8-18(13)27-3-4-34;1-27-16-7-12(25)6-14-19-21(29-20(14)16)30-23(31-22(19)32-10-24(11-32)4-2-18(24)26)34-13-8-17-15(28-9-13)3-5-35(17)33;1-11(31)13-4-5-30(10-13)21-18-16-6-14(23)7-17(24-3)19(16)27-20(18)28-22(29-21)32-15-8-25-12(2)26-9-15/h8-9,11-12,15,17,21,28,36-37H,3-7,10,13H2,1-2H3,(H,31,32,33);8-10,12,16,29,36H,3-7,11,28H2,1-2H3,(H,32,33,34);6-7,9-10,13,15,18,26-27,34H,3-5,8,11H2,1-2H3,(H,30,31,32);3,5-9,18,27H,2,4,10-11,26H2,1H3,(H,29,30,31);6-9,13,24H,4-5,10H2,1-3H3,(H,27,28,29)/t15-,17-,21-;;13-,15-,18-;18-,35?;/m1.11./s1.
What are the key properties of 4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(9-amino-2-azaspiro[4.4]nonan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]-(2-hydroxyethyl)amino]ethanol;1-[1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidin-3-yl]ethanone?
4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(9-amino-2-azaspiro[4.4]nonan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]-(2-hydroxyethyl)amino]ethanol;1-[1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidin-3-yl]ethanone has a molecular weight of 2438.68 g/mol, XLogP of 16.04, 30 rotatable bonds, 17 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(9-amino-2-azaspiro[4.4]nonan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]-(2-hydroxyethyl)amino]ethanol;1-[1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidin-3-yl]ethanone is sourced from PubChem (CID 159367054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).