About 2-[[6-[4-[2-[2-[2-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[[(1S,8S)-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene-9-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethyl]-3-(1,2,4,5-tetrazin-3-yl)benzamide
2-[[6-[4-[2-[2-[2-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[[(1S,8S)-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene-9-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethyl]-3-(1,2,4,5-tetrazin-3-yl)benzamide (PubChem CID 160918029) has the molecular formula C142H158Cl2F6N28O20S2
and a molecular weight of 2826.03 g/mol. Its IUPAC name is 2-[[6-[4-[2-[2-[2-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[[(1S,8S)-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene-9-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethyl]-3-(1,2,4,5-tetrazin-3-yl)benzamide.
Frequently Asked Questions
What is the IUPAC name of 2-[[6-[4-[2-[2-[2-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[[(1S,8S)-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene-9-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethyl]-3-(1,2,4,5-tetrazin-3-yl)benzamide?
The IUPAC name of 2-[[6-[4-[2-[2-[2-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[[(1S,8S)-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene-9-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethyl]-3-(1,2,4,5-tetrazin-3-yl)benzamide (CID 160918029) is 2-[[6-[4-[2-[2-[2-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[[(1S,8S)-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene-9-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethyl]-3-(1,2,4,5-tetrazin-3-yl)benzamide.
What is the SMILES notation for 2-[[6-[4-[2-[2-[2-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[[(1S,8S)-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene-9-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethyl]-3-(1,2,4,5-tetrazin-3-yl)benzamide?
The canonical SMILES for 2-[[6-[4-[2-[2-[2-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[[(1S,8S)-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene-9-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethyl]-3-(1,2,4,5-tetrazin-3-yl)benzamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCCOCCOCCCC(=O)[C@H]3C[C@H]4C=C[C@@H]3C4)CC2)n1.Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCCOCCOCCNC(=O)C3C[C@@H]4C[C@H]3C3C=NN=C(c5cccc(C(=O)CCCOCCOCCNC(=O)c6cccc(-c7cc(Nc8ccc(OC(F)(F)F)cc8)ncn7)c6)c5)C34)CC2)n1.O=C(CCCOCCOCCNC(=O)c1cccc(-c2nncnn2)c1)c1cccc(-c2cc(Cc3ccc(OC(F)(F)F)cc3)ncn2)c1.
What is the InChIKey of 2-[[6-[4-[2-[2-[2-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[[(1S,8S)-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene-9-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethyl]-3-(1,2,4,5-tetrazin-3-yl)benzamide?
The InChIKey is SRQXHVWTGWFPMD-XFUYVLPKSA-N. The full InChI is InChI=1S/C70H78ClF3N14O10S.C37H48ClN7O5S.C35H32F3N7O5/c1-44-7-3-12-56(71)64(44)85-68(92)59-42-77-69(99-59)84-61-40-62(82-45(2)81-61)88-22-20-87(21-23-88)24-28-96-32-34-97-33-31-95-27-19-76-67(91)54-38-50-37-53(54)55-41-80-86-65(63(50)55)48-10-5-9-47(36-48)58(89)13-6-25-93-29-30-94-26-18-75-66(90)49-11-4-8-46(35-49)57-39-60(79-43-78-57)83-51-14-16-52(17-15-51)98-70(72,73)74;1-25-5-3-6-30(38)35(25)43-36(47)32-24-39-37(51-32)42-33-23-34(41-26(2)40-33)45-12-10-44(11-13-45)14-16-49-18-20-50-19-17-48-15-4-7-31(46)29-22-27-8-9-28(29)21-27;36-35(37,38)50-30-11-9-24(10-12-30)18-29-21-31(41-22-40-29)25-4-1-5-26(19-25)32(46)8-3-14-48-16-17-49-15-13-39-34(47)28-7-2-6-27(20-28)33-44-42-23-43-45-33/h3-5,7-12,14-17,35-36,39-43,50,53-55,63H,6,13,18-34,37-38H2,1-2H3,(H,75,90)(H,76,91)(H,85,92)(H,78,79,83)(H,77,81,82,84);3,5-6,8-9,23-24,27-29H,4,7,10-22H2,1-2H3,(H,43,47)(H,39,40,41,42);1-2,4-7,9-12,19-23H,3,8,13-18H2,(H,39,47)/t50-,53+,54?,55?,63?;27-,28+,29-;/m00./s1.
What are the key properties of 2-[[6-[4-[2-[2-[2-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[[(1S,8S)-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene-9-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethyl]-3-(1,2,4,5-tetrazin-3-yl)benzamide?
2-[[6-[4-[2-[2-[2-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[[(1S,8S)-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene-9-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethyl]-3-(1,2,4,5-tetrazin-3-yl)benzamide has a molecular weight of 2826.03 g/mol, XLogP of 21.63, 71 rotatable bonds, 8 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[4-[2-[2-[2-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[[(1S,8S)-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,5-diene-9-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethyl]-3-(1,2,4,5-tetrazin-3-yl)benzamide is sourced from PubChem (CID 160918029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).