7-[(4-acetylbenzoyl)amino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[(4-fluoro-3-methylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;N-[(3-chloro-4-methylphenyl)methyl]-1-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide;N-[(3-chloro-4-methylphenyl)methyl]-1-methyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide

C208H189Cl4F9N56O25S5 — CID 157057769

IUPAC7-[(4-acetylbenzoyl)amino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[(4-fluoro-3-methylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;N-[(3-chloro-4-methylphenyl)methyl]-1-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide;N-[(3-chloro-4-methylphenyl)methyl]-1-methyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide
SMILESCC(=O)C12CCC(CNc3nn(C)c4c(C(=O)NCc5ccc(F)c(Cl)c5)ncnc34)(CC1)CC2.CC(=O)c1ccc(C(=O)Nc2cn(C)c3c(C(=O)NCc4ccc5c(c4)NC(=O)CO5)ncnc23)cc1.CC(=O)c1ccc(CNc2c[nH]c3c(C(=O)NCc4ccc(F)c(C)c4)ncnc23)s1.CC(=O)c1ccc(CNc2c[nH]c3c(C(=O)NCc4ccc5oc(=O)n(C)c5c4)ncnc23)s1.CC(=O)c1ccc(CNc2c[nH]c3c(C(=O)NCc4ccnc(C(F)(F)F)c4)ncnc23)s1.CC(=O)c1ccc(CNc2nn(C)c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)s1.CC(=O)c1ccc(CNc2nn(C)c3c(C(=O)NCc4ccnc(C(F)(F)F)c4)ncnc23)s1.Cc1ccc(CNC(=O)c2ncnc3c(NC(C)c4ccc5c(c4)NC(=O)CO5)nn(C)c23)cc1Cl.Cc1ccc(CNC(=O)c2ncnc3c(NCc4ccc5c(c4)NC(=O)CO5)nn(C)c23)cc1Cl
InChIInChI=1S/C26H22N6O5.C25H28ClFN6O2.C25H24ClN7O3.C24H22ClN7O3.C23H20N6O4S.C22H20FN5O2S.C21H18ClFN6O2S.C21H18F3N7O2S.C21H17F3N6O2S/c1-14(33)16-4-6-17(7-5-16)25(35)31-19-11-32(2)24-22(19)28-13-29-23(24)26(36)27-10-15-3-8-20-18(9-15)30-21(34)12-37-20;1-15(34)25-8-5-24(6-9-25,7-10-25)13-29-22-19-21(33(2)32-22)20(31-14-30-19)23(35)28-12-16-3-4-18(27)17(26)11-16;1-13-4-5-15(8-17(13)26)10-27-25(35)22-23-21(28-12-29-22)24(32-33(23)3)30-14(2)16-6-7-19-18(9-16)31-20(34)11-36-19;1-13-3-4-14(7-16(13)25)10-27-24(34)21-22-20(28-12-29-21)23(31-32(22)2)26-9-15-5-6-18-17(8-15)30-19(33)11-35-18;1-12(30)18-6-4-14(34-18)9-24-15-10-25-20-19(15)27-11-28-21(20)22(31)26-8-13-3-5-17-16(7-13)29(2)23(32)33-17;1-12-7-14(3-5-16(12)23)8-26-22(30)21-20-19(27-11-28-21)17(10-25-20)24-9-15-4-6-18(31-15)13(2)29;1-11(30)16-6-4-13(32-16)9-24-20-17-19(29(2)28-20)18(27-10-26-17)21(31)25-8-12-3-5-15(23)14(22)7-12;1-11(32)14-4-3-13(34-14)9-26-19-16-18(31(2)30-19)17(29-10-28-16)20(33)27-8-12-5-6-25-15(7-12)21(22,23)24;1-11(31)15-3-2-13(33-15)8-26-14-9-27-18-17(14)29-10-30-19(18)20(32)28-7-12-4-5-25-16(6-12)21(22,23)24/h3-9,11,13H,10,12H2,1-2H3,(H,27,36)(H,30,34)(H,31,35);3-4,11,14H,5-10,12-13H2,1-2H3,(H,28,35)(H,29,32);4-9,12,14H,10-11H2,1-3H3,(H,27,35)(H,30,32)(H,31,34);3-8,12H,9-11H2,1-2H3,(H,26,31)(H,27,34)(H,30,33);3-7,10-11,24-25H,8-9H2,1-2H3,(H,26,31);3-7,10-11,24-25H,8-9H2,1-2H3,(H,26,30);3-7,10H,8-9H2,1-2H3,(H,24,28)(H,25,31);3-7,10H,8-9H2,1-2H3,(H,26,30)(H,27,33);2-6,9-10,26-27H,7-8H2,1H3,(H,28,32)
InChIKeyAAYQPWCXEVNTGF-UHFFFAOYSA-N
MW4346.30 g/mol
LogP33.21
Rot. Bonds60

About 7-[(4-acetylbenzoyl)amino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[(4-fluoro-3-methylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;N-[(3-chloro-4-methylphenyl)methyl]-1-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide;N-[(3-chloro-4-methylphenyl)methyl]-1-methyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide

7-[(4-acetylbenzoyl)amino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[(4-fluoro-3-methylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;N-[(3-chloro-4-methylphenyl)methyl]-1-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide;N-[(3-chloro-4-methylphenyl)methyl]-1-methyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide (PubChem CID 157057769) has the molecular formula C208H189Cl4F9N56O25S5 and a molecular weight of 4346.30 g/mol. Its IUPAC name is 7-[(4-acetylbenzoyl)amino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[(4-fluoro-3-methylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;N-[(3-chloro-4-methylphenyl)methyl]-1-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide;N-[(3-chloro-4-methylphenyl)methyl]-1-methyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name7-[(4-acetylbenzoyl)amino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[(4-fluoro-3-methylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;N-[(3-chloro-4-methylphenyl)methyl]-1-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide;N-[(3-chloro-4-methylphenyl)methyl]-1-methyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide
PubChem CID157057769
Molecular FormulaC208H189Cl4F9N56O25S5
Molecular Weight4346.30 g/mol
Exact Mass4341.25
IUPAC Name7-[(4-acetylbenzoyl)amino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[(4-fluoro-3-methylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;N-[(3-chloro-4-methylphenyl)methyl]-1-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide;N-[(3-chloro-4-methylphenyl)methyl]-1-methyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide
SMILESCC(=O)C12CCC(CNc3nn(C)c4c(C(=O)NCc5ccc(F)c(Cl)c5)ncnc34)(CC1)CC2.CC(=O)c1ccc(C(=O)Nc2cn(C)c3c(C(=O)NCc4ccc5c(c4)NC(=O)CO5)ncnc23)cc1.CC(=O)c1ccc(CNc2c[nH]c3c(C(=O)NCc4ccc(F)c(C)c4)ncnc23)s1.CC(=O)c1ccc(CNc2c[nH]c3c(C(=O)NCc4ccc5oc(=O)n(C)c5c4)ncnc23)s1.CC(=O)c1ccc(CNc2c[nH]c3c(C(=O)NCc4ccnc(C(F)(F)F)c4)ncnc23)s1.CC(=O)c1ccc(CNc2nn(C)c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)s1.CC(=O)c1ccc(CNc2nn(C)c3c(C(=O)NCc4ccnc(C(F)(F)F)c4)ncnc23)s1.Cc1ccc(CNC(=O)c2ncnc3c(NC(C)c4ccc5c(c4)NC(=O)CO5)nn(C)c23)cc1Cl.Cc1ccc(CNC(=O)c2ncnc3c(NCc4ccc5c(c4)NC(=O)CO5)nn(C)c23)cc1Cl
InChIInChI=1S/C26H22N6O5.C25H28ClFN6O2.C25H24ClN7O3.C24H22ClN7O3.C23H20N6O4S.C22H20FN5O2S.C21H18ClFN6O2S.C21H18F3N7O2S.C21H17F3N6O2S/c1-14(33)16-4-6-17(7-5-16)25(35)31-19-11-32(2)24-22(19)28-13-29-23(24)26(36)27-10-15-3-8-20-18(9-15)30-21(34)12-37-20;1-15(34)25-8-5-24(6-9-25,7-10-25)13-29-22-19-21(33(2)32-22)20(31-14-30-19)23(35)28-12-16-3-4-18(27)17(26)11-16;1-13-4-5-15(8-17(13)26)10-27-25(35)22-23-21(28-12-29-22)24(32-33(23)3)30-14(2)16-6-7-19-18(9-16)31-20(34)11-36-19;1-13-3-4-14(7-16(13)25)10-27-24(34)21-22-20(28-12-29-21)23(31-32(22)2)26-9-15-5-6-18-17(8-15)30-19(33)11-35-18;1-12(30)18-6-4-14(34-18)9-24-15-10-25-20-19(15)27-11-28-21(20)22(31)26-8-13-3-5-17-16(7-13)29(2)23(32)33-17;1-12-7-14(3-5-16(12)23)8-26-22(30)21-20-19(27-11-28-21)17(10-25-20)24-9-15-4-6-18(31-15)13(2)29;1-11(30)16-6-4-13(32-16)9-24-20-17-19(29(2)28-20)18(27-10-26-17)21(31)25-8-12-3-5-15(23)14(22)7-12;1-11(32)14-4-3-13(34-14)9-26-19-16-18(31(2)30-19)17(29-10-28-16)20(33)27-8-12-5-6-25-15(7-12)21(22,23)24;1-11(31)15-3-2-13(33-15)8-26-14-9-27-18-17(14)29-10-30-19(18)20(32)28-7-12-4-5-25-16(6-12)21(22,23)24/h3-9,11,13H,10,12H2,1-2H3,(H,27,36)(H,30,34)(H,31,35);3-4,11,14H,5-10,12-13H2,1-2H3,(H,28,35)(H,29,32);4-9,12,14H,10-11H2,1-3H3,(H,27,35)(H,30,32)(H,31,34);3-8,12H,9-11H2,1-2H3,(H,26,31)(H,27,34)(H,30,33);3-7,10-11,24-25H,8-9H2,1-2H3,(H,26,31);3-7,10-11,24-25H,8-9H2,1-2H3,(H,26,30);3-7,10H,8-9H2,1-2H3,(H,24,28)(H,25,31);3-7,10H,8-9H2,1-2H3,(H,26,30)(H,27,33);2-6,9-10,26-27H,7-8H2,1H3,(H,28,32)
InChIKeyAAYQPWCXEVNTGF-UHFFFAOYSA-N
XLogP33.21
TPSA1056.06 Ų
H-Bond Donors24
H-Bond Acceptors70
Rotatable Bonds60
Heavy Atoms307
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004346.30
LogP ≤ 533.21
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1070

Analyze 7-[(4-acetylbenzoyl)amino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[(4-fluoro-3-methylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;N-[(3-chloro-4-methylphenyl)methyl]-1-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide;N-[(3-chloro-4-methylphenyl)methyl]-1-methyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide with MolForge

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What is the IUPAC name of 7-[(4-acetylbenzoyl)amino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[(4-fluoro-3-methylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;N-[(3-chloro-4-methylphenyl)methyl]-1-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide;N-[(3-chloro-4-methylphenyl)methyl]-1-methyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide?
The IUPAC name of 7-[(4-acetylbenzoyl)amino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[(4-fluoro-3-methylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;N-[(3-chloro-4-methylphenyl)methyl]-1-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide;N-[(3-chloro-4-methylphenyl)methyl]-1-methyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide (CID 157057769) is 7-[(4-acetylbenzoyl)amino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[(4-fluoro-3-methylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;N-[(3-chloro-4-methylphenyl)methyl]-1-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide;N-[(3-chloro-4-methylphenyl)methyl]-1-methyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 7-[(4-acetylbenzoyl)amino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[(4-fluoro-3-methylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;N-[(3-chloro-4-methylphenyl)methyl]-1-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide;N-[(3-chloro-4-methylphenyl)methyl]-1-methyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide?
The canonical SMILES for 7-[(4-acetylbenzoyl)amino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[(4-fluoro-3-methylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;N-[(3-chloro-4-methylphenyl)methyl]-1-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide;N-[(3-chloro-4-methylphenyl)methyl]-1-methyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide is CC(=O)C12CCC(CNc3nn(C)c4c(C(=O)NCc5ccc(F)c(Cl)c5)ncnc34)(CC1)CC2.CC(=O)c1ccc(C(=O)Nc2cn(C)c3c(C(=O)NCc4ccc5c(c4)NC(=O)CO5)ncnc23)cc1.CC(=O)c1ccc(CNc2c[nH]c3c(C(=O)NCc4ccc(F)c(C)c4)ncnc23)s1.CC(=O)c1ccc(CNc2c[nH]c3c(C(=O)NCc4ccc5oc(=O)n(C)c5c4)ncnc23)s1.CC(=O)c1ccc(CNc2c[nH]c3c(C(=O)NCc4ccnc(C(F)(F)F)c4)ncnc23)s1.CC(=O)c1ccc(CNc2nn(C)c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)s1.CC(=O)c1ccc(CNc2nn(C)c3c(C(=O)NCc4ccnc(C(F)(F)F)c4)ncnc23)s1.Cc1ccc(CNC(=O)c2ncnc3c(NC(C)c4ccc5c(c4)NC(=O)CO5)nn(C)c23)cc1Cl.Cc1ccc(CNC(=O)c2ncnc3c(NCc4ccc5c(c4)NC(=O)CO5)nn(C)c23)cc1Cl.
What is the InChIKey of 7-[(4-acetylbenzoyl)amino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[(4-fluoro-3-methylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;N-[(3-chloro-4-methylphenyl)methyl]-1-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide;N-[(3-chloro-4-methylphenyl)methyl]-1-methyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide?
The InChIKey is AAYQPWCXEVNTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O5.C25H28ClFN6O2.C25H24ClN7O3.C24H22ClN7O3.C23H20N6O4S.C22H20FN5O2S.C21H18ClFN6O2S.C21H18F3N7O2S.C21H17F3N6O2S/c1-14(33)16-4-6-17(7-5-16)25(35)31-19-11-32(2)24-22(19)28-13-29-23(24)26(36)27-10-15-3-8-20-18(9-15)30-21(34)12-37-20;1-15(34)25-8-5-24(6-9-25,7-10-25)13-29-22-19-21(33(2)32-22)20(31-14-30-19)23(35)28-12-16-3-4-18(27)17(26)11-16;1-13-4-5-15(8-17(13)26)10-27-25(35)22-23-21(28-12-29-22)24(32-33(23)3)30-14(2)16-6-7-19-18(9-16)31-20(34)11-36-19;1-13-3-4-14(7-16(13)25)10-27-24(34)21-22-20(28-12-29-21)23(31-32(22)2)26-9-15-5-6-18-17(8-15)30-19(33)11-35-18;1-12(30)18-6-4-14(34-18)9-24-15-10-25-20-19(15)27-11-28-21(20)22(31)26-8-13-3-5-17-16(7-13)29(2)23(32)33-17;1-12-7-14(3-5-16(12)23)8-26-22(30)21-20-19(27-11-28-21)17(10-25-20)24-9-15-4-6-18(31-15)13(2)29;1-11(30)16-6-4-13(32-16)9-24-20-17-19(29(2)28-20)18(27-10-26-17)21(31)25-8-12-3-5-15(23)14(22)7-12;1-11(32)14-4-3-13(34-14)9-26-19-16-18(31(2)30-19)17(29-10-28-16)20(33)27-8-12-5-6-25-15(7-12)21(22,23)24;1-11(31)15-3-2-13(33-15)8-26-14-9-27-18-17(14)29-10-30-19(18)20(32)28-7-12-4-5-25-16(6-12)21(22,23)24/h3-9,11,13H,10,12H2,1-2H3,(H,27,36)(H,30,34)(H,31,35);3-4,11,14H,5-10,12-13H2,1-2H3,(H,28,35)(H,29,32);4-9,12,14H,10-11H2,1-3H3,(H,27,35)(H,30,32)(H,31,34);3-8,12H,9-11H2,1-2H3,(H,26,31)(H,27,34)(H,30,33);3-7,10-11,24-25H,8-9H2,1-2H3,(H,26,31);3-7,10-11,24-25H,8-9H2,1-2H3,(H,26,30);3-7,10H,8-9H2,1-2H3,(H,24,28)(H,25,31);3-7,10H,8-9H2,1-2H3,(H,26,30)(H,27,33);2-6,9-10,26-27H,7-8H2,1H3,(H,28,32).
What are the key properties of 7-[(4-acetylbenzoyl)amino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[(4-fluoro-3-methylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;N-[(3-chloro-4-methylphenyl)methyl]-1-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide;N-[(3-chloro-4-methylphenyl)methyl]-1-methyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide?
7-[(4-acetylbenzoyl)amino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[(4-fluoro-3-methylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;N-[(3-chloro-4-methylphenyl)methyl]-1-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide;N-[(3-chloro-4-methylphenyl)methyl]-1-methyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide has a molecular weight of 4346.30 g/mol, XLogP of 33.21, 60 rotatable bonds, 24 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-acetylbenzoyl)amino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[(4-fluoro-3-methylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide;7-[(5-acetylthiophen-2-yl)methylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;N-[(3-chloro-4-methylphenyl)methyl]-1-methyl-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide;N-[(3-chloro-4-methylphenyl)methyl]-1-methyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 157057769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).