About 1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(3-methyl-4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(3-methyl-4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(3-methyl-4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(3-methyl-4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 158782108) has the molecular formula C146H172N40O10
and a molecular weight of 2647.25 g/mol. Its IUPAC name is 1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(3-methyl-4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(3-methyl-4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.
Frequently Asked Questions
What is the IUPAC name of 1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(3-methyl-4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(3-methyl-4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(3-methyl-4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(3-methyl-4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 158782108) is 1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(3-methyl-4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(3-methyl-4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(3-methyl-4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(3-methyl-4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(3-methyl-4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(3-methyl-4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)c(C)c3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)c(C)c3)nc2n1-c1ccc2c(n1)[C@](O)(CC)CC2.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCNCC4)c(C)c3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCNCC4)c(C)c3)nc2n1-c1ccc2c(n1)[C@](O)(CC)CC2.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2.
What is the InChIKey of 1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(3-methyl-4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(3-methyl-4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is IRFBPTWEMPEZFF-JKPQAACISA-N. The full InChI is InChI=1S/2C30H36N8O2.2C29H34N8O2.C28H32N8O2/c2*1-5-13-37-28(39)23-19-31-29(32-22-8-9-24(20(3)18-22)36-16-14-35(4)15-17-36)34-27(23)38(37)25-10-7-21-11-12-30(40,6-2)26(21)33-25;2*1-4-14-36-27(38)22-18-31-28(32-21-7-8-23(19(3)17-21)35-15-12-30-13-16-35)34-26(22)37(36)24-9-6-20-10-11-29(39,5-2)25(20)33-24;1-3-15-35-26(37)22-18-30-27(31-20-6-8-21(9-7-20)34-16-13-29-14-17-34)33-25(22)36(35)23-10-5-19-11-12-28(38,4-2)24(19)32-23/h2*5,7-10,18-19,40H,1,6,11-17H2,2-4H3,(H,31,32,34);2*4,6-9,17-18,30,39H,1,5,10-16H2,2-3H3,(H,31,32,34);3,5-10,18,29,38H,1,4,11-17H2,2H3,(H,30,31,33)/t2*30-;2*29-;28-/m10101/s1.
What are the key properties of 1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(3-methyl-4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(3-methyl-4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(3-methyl-4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(3-methyl-4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 2647.25 g/mol, XLogP of 16.22, 35 rotatable bonds, 13 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(3-methyl-4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(3-methyl-4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 158782108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).