N-[(3R)-2,2-dimethylpentan-3-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-methylphenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-phenylphenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methyl-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]quinazolin-4-amine

C131H131F8N25 — CID 159851685

IUPACN-[(3R)-2,2-dimethylpentan-3-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-methylphenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-phenylphenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methyl-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]quinazolin-4-amine
SMILESCC[C@@H](Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2ccccc12)C(C)(C)C.C[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-c2ccc(-c3ccccc3)cc2)nc(-c2c[nH]c3ncc(F)cc23)n1.C[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2ccc(C(F)(F)F)cc12.Cc1ccc(-c2cc(N[C@H]3C4CCC(CC4)[C@@H]3C)nc(-c3c[nH]c4ncc(F)cc34)n2)cc1.Cc1ccc2nc(-c3c[nH]c4ncc(F)cc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C)c2c1
InChIInChI=1S/C32H30FN5.C27H28FN5.C25H23F4N5.C25H26FN5.C22H24FN5/c1-19-20-7-13-24(14-8-20)30(19)37-29-16-28(23-11-9-22(10-12-23)21-5-3-2-4-6-21)36-32(38-29)27-18-35-31-26(27)15-25(33)17-34-31;1-15-3-5-18(6-4-15)23-12-24(32-25-16(2)17-7-9-19(25)10-8-17)33-27(31-23)22-14-30-26-21(22)11-20(28)13-29-26;1-12-13-2-4-14(5-3-13)21(12)33-23-18-8-15(25(27,28)29)6-7-20(18)32-24(34-23)19-11-31-22-17(19)9-16(26)10-30-22;1-13-3-8-21-19(9-13)24(30-22-14(2)15-4-6-16(22)7-5-15)31-25(29-21)20-12-28-23-18(20)10-17(26)11-27-23;1-5-18(22(2,3)4)27-20-14-8-6-7-9-17(14)26-21(28-20)16-12-25-19-15(16)10-13(23)11-24-19/h2-6,9-12,15-20,24,30H,7-8,13-14H2,1H3,(H,34,35)(H,36,37,38);3-6,11-14,16-17,19,25H,7-10H2,1-2H3,(H,29,30)(H,31,32,33);6-14,21H,2-5H2,1H3,(H,30,31)(H,32,33,34);3,8-12,14-16,22H,4-7H2,1-2H3,(H,27,28)(H,29,30,31);6-12,18H,5H2,1-4H3,(H,24,25)(H,26,27,28)/t19-,20?,24?,30+;16-,17?,19?,25+;12-,13?,14?,21+;14-,15?,16?,22+;18-/m00001/s1
InChIKeyNQACCHAXLNFZFW-SJZXLYHPSA-N
MW2207.65 g/mol
LogP32.07
Rot. Bonds19

About N-[(3R)-2,2-dimethylpentan-3-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-methylphenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-phenylphenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methyl-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]quinazolin-4-amine

N-[(3R)-2,2-dimethylpentan-3-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-methylphenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-phenylphenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methyl-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]quinazolin-4-amine (PubChem CID 159851685) has the molecular formula C131H131F8N25 and a molecular weight of 2207.65 g/mol. Its IUPAC name is N-[(3R)-2,2-dimethylpentan-3-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-methylphenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-phenylphenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methyl-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[(3R)-2,2-dimethylpentan-3-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-methylphenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-phenylphenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methyl-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]quinazolin-4-amine
PubChem CID159851685
Molecular FormulaC131H131F8N25
Molecular Weight2207.65 g/mol
Exact Mass2206.09
IUPAC NameN-[(3R)-2,2-dimethylpentan-3-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-methylphenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-phenylphenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methyl-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]quinazolin-4-amine
SMILESCC[C@@H](Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2ccccc12)C(C)(C)C.C[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-c2ccc(-c3ccccc3)cc2)nc(-c2c[nH]c3ncc(F)cc23)n1.C[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2ccc(C(F)(F)F)cc12.Cc1ccc(-c2cc(N[C@H]3C4CCC(CC4)[C@@H]3C)nc(-c3c[nH]c4ncc(F)cc34)n2)cc1.Cc1ccc2nc(-c3c[nH]c4ncc(F)cc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C)c2c1
InChIInChI=1S/C32H30FN5.C27H28FN5.C25H23F4N5.C25H26FN5.C22H24FN5/c1-19-20-7-13-24(14-8-20)30(19)37-29-16-28(23-11-9-22(10-12-23)21-5-3-2-4-6-21)36-32(38-29)27-18-35-31-26(27)15-25(33)17-34-31;1-15-3-5-18(6-4-15)23-12-24(32-25-16(2)17-7-9-19(25)10-8-17)33-27(31-23)22-14-30-26-21(22)11-20(28)13-29-26;1-12-13-2-4-14(5-3-13)21(12)33-23-18-8-15(25(27,28)29)6-7-20(18)32-24(34-23)19-11-31-22-17(19)9-16(26)10-30-22;1-13-3-8-21-19(9-13)24(30-22-14(2)15-4-6-16(22)7-5-15)31-25(29-21)20-12-28-23-18(20)10-17(26)11-27-23;1-5-18(22(2,3)4)27-20-14-8-6-7-9-17(14)26-21(28-20)16-12-25-19-15(16)10-13(23)11-24-19/h2-6,9-12,15-20,24,30H,7-8,13-14H2,1H3,(H,34,35)(H,36,37,38);3-6,11-14,16-17,19,25H,7-10H2,1-2H3,(H,29,30)(H,31,32,33);6-14,21H,2-5H2,1H3,(H,30,31)(H,32,33,34);3,8-12,14-16,22H,4-7H2,1-2H3,(H,27,28)(H,29,30,31);6-12,18H,5H2,1-4H3,(H,24,25)(H,26,27,28)/t19-,20?,24?,30+;16-,17?,19?,25+;12-,13?,14?,21+;14-,15?,16?,22+;18-/m00001/s1
InChIKeyNQACCHAXLNFZFW-SJZXLYHPSA-N
XLogP32.07
TPSA332.45 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002207.65
LogP ≤ 532.07
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Analyze N-[(3R)-2,2-dimethylpentan-3-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-methylphenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-phenylphenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methyl-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]quinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3,3-dimethylpiperidin-1-yl)-6-(2-methyl-5-propan-2-ylphenyl)-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 71240670
6-N-[4-(7-amino-2-azaspiro[3.3]heptan-2-yl)-6-fluoro-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-yl]-3-[6-fluoro-8-[[[5-[6-fluoro-8-(methylamino)-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-4-yl]-5-azaspiro[2.4]heptan-2-yl]amino]methylamino]-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-4-yl]-6-N-methyl-3-azabicyclo[3.2.0]heptane-6,7-diamine
CID 123631635
4-(3a,4,6,6a-tetrahydro-3H-pyrrolo[2,3-c]pyrrol-5-yl)-2-[[7-[[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-2-(1,5-naphthyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indol-8-yl]amino]methyl]-1,5-naphthyridin-3-yl]methyl]-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
CID 123788773
2-[3-[5-[9-[2-Cyano-5-[2-cyano-6-(trifluoromethyl)phenyl]-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]phenyl]-2,7-di(pyrimidin-2-yl)carbazol-3-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]-6-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
CID 137381474
4-[4-[2-[9-[2-Cyano-3-[3-[5-[2-[9-[2-cyano-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-5-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-6-pyrimidin-2-ylcarbazol-3-yl]pyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 137386454
9-[2-(4,6-Diphenyl-1,3,5-triazin-2-yl)-3-[4-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-[[3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-2-ylphenyl]carbazol-2-yl]phenyl]methyl]pyridin-2-yl]phenyl]carbazol-3-yl]-3-methylphenyl]-5-pyridin-2-ylphenyl]-2,7-bis(trifluoromethyl)carbazole
CID 138578841
9-[2-(4,6-Diphenyl-1,3,5-triazin-2-yl)-3-[4-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[5-[[3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]carbazol-2-yl]phenyl]methyl]pyridin-3-yl]phenyl]carbazol-3-yl]-3-methylphenyl]-5-pyridin-3-ylphenyl]-2,7-bis(trifluoromethyl)carbazole
CID 138578905
9-[4-[4-[3-[2-[6-(4-Carbazol-9-yl-2,3,5,6-tetrafluorophenyl)-2-[4-[6-[4-(4-carbazol-9-yl-2,3,5,6-tetrafluorophenyl)-6-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]phenyl]pyrimidin-4-yl]-4-pyridinyl]phenyl]-6-pyridin-2-yl-1,3,5-triazin-2-yl]-2,3,5,6-tetrafluorophenyl]carbazole
CID 138593212
N-[8-[3-[3-[bis(8-fluoro-3-methylimidazo[2,1-a]isoquinolin-2-yl)amino]-5-tert-butylphenyl]-3-methylbutyl]-3-(2,2-dimethylpropyl)imidazo[2,1-a]isoquinolin-2-yl]-N-(2-tert-butylpyrimidin-5-yl)-3-(2,2-dimethylpropyl)-8-methylimidazo[2,1-a]isoquinolin-2-amine
CID 144497952
5-[5-fluoro-4-[4-[4-fluoro-3-[4-fluoro-3-[4-(3-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-5-(5-methyl-3-pyridinyl)-1H-pyrazolo[5,4-c]pyridin-7-yl]phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-7-methyl-1,2-dihydroquinazolin-6-yl]pyridin-3-amine
CID 145034103
N-(1-cyclohexylethenyl)-5-[3-(7-cyclopenta-1,4-dien-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine;2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridine;ethane
CID 145308173
N-(2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(trifluoromethyl)quinazolin-4-amine
CID 145324959

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-2,2-dimethylpentan-3-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-methylphenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-phenylphenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methyl-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]quinazolin-4-amine?
The IUPAC name of N-[(3R)-2,2-dimethylpentan-3-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-methylphenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-phenylphenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methyl-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]quinazolin-4-amine (CID 159851685) is N-[(3R)-2,2-dimethylpentan-3-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-methylphenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-phenylphenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methyl-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]quinazolin-4-amine.
What is the SMILES notation for N-[(3R)-2,2-dimethylpentan-3-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-methylphenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-phenylphenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methyl-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]quinazolin-4-amine?
The canonical SMILES for N-[(3R)-2,2-dimethylpentan-3-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-methylphenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-phenylphenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methyl-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]quinazolin-4-amine is CC[C@@H](Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2ccccc12)C(C)(C)C.C[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-c2ccc(-c3ccccc3)cc2)nc(-c2c[nH]c3ncc(F)cc23)n1.C[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2ccc(C(F)(F)F)cc12.Cc1ccc(-c2cc(N[C@H]3C4CCC(CC4)[C@@H]3C)nc(-c3c[nH]c4ncc(F)cc34)n2)cc1.Cc1ccc2nc(-c3c[nH]c4ncc(F)cc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C)c2c1.
What is the InChIKey of N-[(3R)-2,2-dimethylpentan-3-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-methylphenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-phenylphenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methyl-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]quinazolin-4-amine?
The InChIKey is NQACCHAXLNFZFW-SJZXLYHPSA-N. The full InChI is InChI=1S/C32H30FN5.C27H28FN5.C25H23F4N5.C25H26FN5.C22H24FN5/c1-19-20-7-13-24(14-8-20)30(19)37-29-16-28(23-11-9-22(10-12-23)21-5-3-2-4-6-21)36-32(38-29)27-18-35-31-26(27)15-25(33)17-34-31;1-15-3-5-18(6-4-15)23-12-24(32-25-16(2)17-7-9-19(25)10-8-17)33-27(31-23)22-14-30-26-21(22)11-20(28)13-29-26;1-12-13-2-4-14(5-3-13)21(12)33-23-18-8-15(25(27,28)29)6-7-20(18)32-24(34-23)19-11-31-22-17(19)9-16(26)10-30-22;1-13-3-8-21-19(9-13)24(30-22-14(2)15-4-6-16(22)7-5-15)31-25(29-21)20-12-28-23-18(20)10-17(26)11-27-23;1-5-18(22(2,3)4)27-20-14-8-6-7-9-17(14)26-21(28-20)16-12-25-19-15(16)10-13(23)11-24-19/h2-6,9-12,15-20,24,30H,7-8,13-14H2,1H3,(H,34,35)(H,36,37,38);3-6,11-14,16-17,19,25H,7-10H2,1-2H3,(H,29,30)(H,31,32,33);6-14,21H,2-5H2,1H3,(H,30,31)(H,32,33,34);3,8-12,14-16,22H,4-7H2,1-2H3,(H,27,28)(H,29,30,31);6-12,18H,5H2,1-4H3,(H,24,25)(H,26,27,28)/t19-,20?,24?,30+;16-,17?,19?,25+;12-,13?,14?,21+;14-,15?,16?,22+;18-/m00001/s1.
What are the key properties of N-[(3R)-2,2-dimethylpentan-3-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-methylphenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-phenylphenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methyl-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]quinazolin-4-amine?
N-[(3R)-2,2-dimethylpentan-3-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-methylphenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-phenylphenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methyl-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]quinazolin-4-amine has a molecular weight of 2207.65 g/mol, XLogP of 32.07, 19 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-2,2-dimethylpentan-3-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-methylphenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-phenylphenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)quinazolin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methyl-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]quinazolin-4-amine is sourced from PubChem (CID 159851685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).