4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-N-benzyl-6-fluoro-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-benzylsulfanyl-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-N-imidazo[1,2-b]pyridazin-7-yl-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine;4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrimido[4,5-b]indole-2,8-diamine

C116H122F5N41S — CID 159210535

IUPAC4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-N-benzyl-6-fluoro-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-benzylsulfanyl-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-N-imidazo[1,2-b]pyridazin-7-yl-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine;4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrimido[4,5-b]indole-2,8-diamine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Cc3cnn(C)c3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12.CNc1cc(F)cc2c1[nH]c1nc(NCc3ccccc3)nc(N3C[C@H]4CC3C[C@H]4N)c12.CNc1cc(F)cc2c1[nH]c1nc(Nc3cnc4ccnn4c3)nc(N3C[C@H]4CC3C[C@H]4N)c12.CNc1cc(F)cc2c1[nH]c1nc(Nc3cnn4ccnc4c3)nc(N3C[C@H]4CC3C[C@H]4N)c12.CNc1cc(F)cc2c1[nH]c1nc(SCc3ccccc3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12
InChIInChI=1S/C24H26FN7.C24H25FN6S.2C23H23FN10.C22H25FN8/c1-27-19-9-15(25)8-17-20-22(29-21(17)19)30-24(28-11-13-5-3-2-4-6-13)31-23(20)32-12-14-7-16(32)10-18(14)26;1-27-19-9-15(25)8-17-20-22(28-21(17)19)29-24(32-12-13-5-3-2-4-6-13)30-23(20)31-11-14-7-16(31)10-18(14)26;1-26-17-6-12(24)5-15-19-21(30-20(15)17)31-23(29-13-7-18-27-2-3-34(18)28-9-13)32-22(19)33-10-11-4-14(33)8-16(11)25;1-26-17-6-12(24)5-15-19-21(30-20(15)17)31-23(29-13-8-27-18-2-3-28-34(18)10-13)32-22(19)33-9-11-4-14(33)7-16(11)25;1-25-17-6-13(23)5-15-19-21(29-20(15)17)27-18(3-11-8-26-30(2)9-11)28-22(19)31-10-12-4-14(31)7-16(12)24/h2-6,8-9,14,16,18,27H,7,10-12,26H2,1H3,(H2,28,29,30,31);2-6,8-9,14,16,18,27H,7,10-12,26H2,1H3,(H,28,29,30);2-3,5-7,9,11,14,16,26H,4,8,10,25H2,1H3,(H2,29,30,31,32);2-3,5-6,8,10-11,14,16,26H,4,7,9,25H2,1H3,(H2,29,30,31,32);5-6,8-9,12,14,16,25H,3-4,7,10,24H2,1-2H3,(H,27,28,29)/t14-,16?,18-;14-,16-,18-;2*11-,14?,16-;12-,14-,16-/m11111/s1
InChIKeyKQKYTYRAMNQKJD-UWYWXASCSA-N
MW2217.60 g/mol
LogP16.89
Rot. Bonds22

About 4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-N-benzyl-6-fluoro-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-benzylsulfanyl-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-N-imidazo[1,2-b]pyridazin-7-yl-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine;4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrimido[4,5-b]indole-2,8-diamine

4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-N-benzyl-6-fluoro-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-benzylsulfanyl-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-N-imidazo[1,2-b]pyridazin-7-yl-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine;4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrimido[4,5-b]indole-2,8-diamine (PubChem CID 159210535) has the molecular formula C116H122F5N41S and a molecular weight of 2217.60 g/mol. Its IUPAC name is 4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-N-benzyl-6-fluoro-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-benzylsulfanyl-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-N-imidazo[1,2-b]pyridazin-7-yl-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine;4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrimido[4,5-b]indole-2,8-diamine.

Molecular Properties

Compound Name4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-N-benzyl-6-fluoro-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-benzylsulfanyl-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-N-imidazo[1,2-b]pyridazin-7-yl-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine;4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrimido[4,5-b]indole-2,8-diamine
PubChem CID159210535
Molecular FormulaC116H122F5N41S
Molecular Weight2217.60 g/mol
Exact Mass2216.04
IUPAC Name4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-N-benzyl-6-fluoro-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-benzylsulfanyl-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-N-imidazo[1,2-b]pyridazin-7-yl-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine;4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrimido[4,5-b]indole-2,8-diamine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Cc3cnn(C)c3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12.CNc1cc(F)cc2c1[nH]c1nc(NCc3ccccc3)nc(N3C[C@H]4CC3C[C@H]4N)c12.CNc1cc(F)cc2c1[nH]c1nc(Nc3cnc4ccnn4c3)nc(N3C[C@H]4CC3C[C@H]4N)c12.CNc1cc(F)cc2c1[nH]c1nc(Nc3cnn4ccnc4c3)nc(N3C[C@H]4CC3C[C@H]4N)c12.CNc1cc(F)cc2c1[nH]c1nc(SCc3ccccc3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12
InChIInChI=1S/C24H26FN7.C24H25FN6S.2C23H23FN10.C22H25FN8/c1-27-19-9-15(25)8-17-20-22(29-21(17)19)30-24(28-11-13-5-3-2-4-6-13)31-23(20)32-12-14-7-16(32)10-18(14)26;1-27-19-9-15(25)8-17-20-22(28-21(17)19)29-24(32-12-13-5-3-2-4-6-13)30-23(20)31-11-14-7-16(31)10-18(14)26;1-26-17-6-12(24)5-15-19-21(30-20(15)17)31-23(29-13-7-18-27-2-3-34(18)28-9-13)32-22(19)33-10-11-4-14(33)8-16(11)25;1-26-17-6-12(24)5-15-19-21(30-20(15)17)31-23(29-13-8-27-18-2-3-28-34(18)10-13)32-22(19)33-9-11-4-14(33)7-16(11)25;1-25-17-6-13(23)5-15-19-21(29-20(15)17)27-18(3-11-8-26-30(2)9-11)28-22(19)31-10-12-4-14(31)7-16(12)24/h2-6,8-9,14,16,18,27H,7,10-12,26H2,1H3,(H2,28,29,30,31);2-6,8-9,14,16,18,27H,7,10-12,26H2,1H3,(H,28,29,30);2-3,5-7,9,11,14,16,26H,4,8,10,25H2,1H3,(H2,29,30,31,32);2-3,5-6,8,10-11,14,16,26H,4,7,9,25H2,1H3,(H2,29,30,31,32);5-6,8-9,12,14,16,25H,3-4,7,10,24H2,1-2H3,(H,27,28,29)/t14-,16?,18-;14-,16-,18-;2*11-,14?,16-;12-,14-,16-/m11111/s1
InChIKeyKQKYTYRAMNQKJD-UWYWXASCSA-N
XLogP16.89
TPSA528.59 Ų
H-Bond Donors18
H-Bond Acceptors37
Rotatable Bonds22
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002217.60
LogP ≤ 516.89
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1037

Analyze 4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-N-benzyl-6-fluoro-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-benzylsulfanyl-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-N-imidazo[1,2-b]pyridazin-7-yl-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine;4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrimido[4,5-b]indole-2,8-diamine with MolForge

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Launch Full Analysis

Related Compounds

4-[(5S)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-(pyrazolo[1,5-a]pyrimidin-2-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine
CID 90066161
4-[(5S)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-(pyrazolo[1,5-a]pyrimidin-6-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine
CID 90066170
4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrimido[4,5-b]indole-2,8-diamine
CID 118340219
4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-N-imidazo[1,2-b]pyridazin-7-yl-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine
CID 118346565
4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrimido[4,5-b]indole-2,8-diamine
CID 118350054
4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N-methyl-2-(pyrazolo[1,5-a]pyrimidin-6-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine
CID 123200624
4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N-methyl-2-(pyrazolo[1,5-a]pyrimidin-2-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine
CID 123537636
4-[5-[[[4-(5-amino-2-azabicyclo[2.2.2]octan-2-yl)-6-fluoro-2-[(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl]amino]methylamino]-2-azabicyclo[2.2.2]octan-2-yl]-6-fluoro-8-N-methyl-2-N-(2-methylpyrimidin-5-yl)-9H-pyrimido[4,5-b]indole-2,8-diamine
CID 123836556
N-[3-[2-[5-(5-amino-3-pyridinyl)-1-[2-[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluoroanilino]ethyl-methylamino]pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 136631167
3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-[[3-[7-(5-fluorothiophen-2-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 137024832
N-[[3-fluoro-5-[2-[5-[5-[[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide
CID 137117819
N-[3-[2-[1-[[2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluoroanilino]ethyl-methylamino]methyl]-5-[5-(propan-2-ylamino)-3-pyridinyl]pyrazolo[5,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 137246347

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-N-benzyl-6-fluoro-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-benzylsulfanyl-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-N-imidazo[1,2-b]pyridazin-7-yl-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine;4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrimido[4,5-b]indole-2,8-diamine?
The IUPAC name of 4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-N-benzyl-6-fluoro-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-benzylsulfanyl-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-N-imidazo[1,2-b]pyridazin-7-yl-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine;4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrimido[4,5-b]indole-2,8-diamine (CID 159210535) is 4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-N-benzyl-6-fluoro-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-benzylsulfanyl-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-N-imidazo[1,2-b]pyridazin-7-yl-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine;4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrimido[4,5-b]indole-2,8-diamine.
What is the SMILES notation for 4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-N-benzyl-6-fluoro-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-benzylsulfanyl-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-N-imidazo[1,2-b]pyridazin-7-yl-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine;4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrimido[4,5-b]indole-2,8-diamine?
The canonical SMILES for 4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-N-benzyl-6-fluoro-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-benzylsulfanyl-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-N-imidazo[1,2-b]pyridazin-7-yl-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine;4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrimido[4,5-b]indole-2,8-diamine is CNc1cc(F)cc2c1[nH]c1nc(Cc3cnn(C)c3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12.CNc1cc(F)cc2c1[nH]c1nc(NCc3ccccc3)nc(N3C[C@H]4CC3C[C@H]4N)c12.CNc1cc(F)cc2c1[nH]c1nc(Nc3cnc4ccnn4c3)nc(N3C[C@H]4CC3C[C@H]4N)c12.CNc1cc(F)cc2c1[nH]c1nc(Nc3cnn4ccnc4c3)nc(N3C[C@H]4CC3C[C@H]4N)c12.CNc1cc(F)cc2c1[nH]c1nc(SCc3ccccc3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12.
What is the InChIKey of 4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-N-benzyl-6-fluoro-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-benzylsulfanyl-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-N-imidazo[1,2-b]pyridazin-7-yl-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine;4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrimido[4,5-b]indole-2,8-diamine?
The InChIKey is KQKYTYRAMNQKJD-UWYWXASCSA-N. The full InChI is InChI=1S/C24H26FN7.C24H25FN6S.2C23H23FN10.C22H25FN8/c1-27-19-9-15(25)8-17-20-22(29-21(17)19)30-24(28-11-13-5-3-2-4-6-13)31-23(20)32-12-14-7-16(32)10-18(14)26;1-27-19-9-15(25)8-17-20-22(28-21(17)19)29-24(32-12-13-5-3-2-4-6-13)30-23(20)31-11-14-7-16(31)10-18(14)26;1-26-17-6-12(24)5-15-19-21(30-20(15)17)31-23(29-13-7-18-27-2-3-34(18)28-9-13)32-22(19)33-10-11-4-14(33)8-16(11)25;1-26-17-6-12(24)5-15-19-21(30-20(15)17)31-23(29-13-8-27-18-2-3-28-34(18)10-13)32-22(19)33-9-11-4-14(33)7-16(11)25;1-25-17-6-13(23)5-15-19-21(29-20(15)17)27-18(3-11-8-26-30(2)9-11)28-22(19)31-10-12-4-14(31)7-16(12)24/h2-6,8-9,14,16,18,27H,7,10-12,26H2,1H3,(H2,28,29,30,31);2-6,8-9,14,16,18,27H,7,10-12,26H2,1H3,(H,28,29,30);2-3,5-7,9,11,14,16,26H,4,8,10,25H2,1H3,(H2,29,30,31,32);2-3,5-6,8,10-11,14,16,26H,4,7,9,25H2,1H3,(H2,29,30,31,32);5-6,8-9,12,14,16,25H,3-4,7,10,24H2,1-2H3,(H,27,28,29)/t14-,16?,18-;14-,16-,18-;2*11-,14?,16-;12-,14-,16-/m11111/s1.
What are the key properties of 4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-N-benzyl-6-fluoro-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-benzylsulfanyl-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-N-imidazo[1,2-b]pyridazin-7-yl-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine;4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrimido[4,5-b]indole-2,8-diamine?
4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-N-benzyl-6-fluoro-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-benzylsulfanyl-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-N-imidazo[1,2-b]pyridazin-7-yl-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine;4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrimido[4,5-b]indole-2,8-diamine has a molecular weight of 2217.60 g/mol, XLogP of 16.89, 22 rotatable bonds, 18 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-N-benzyl-6-fluoro-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-benzylsulfanyl-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-N-imidazo[1,2-b]pyridazin-7-yl-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine;4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrimido[4,5-b]indole-2,8-diamine is sourced from PubChem (CID 159210535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).