1-[(3R)-3-[4-amino-3-[4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one;3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]pyrrolidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-1-one;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]butan-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]but-2-en-1-one;methane

C240H240N58O17 — CID 158904493

IUPAC1-[(3R)-3-[4-amino-3-[4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one;3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]pyrrolidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-1-one;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]butan-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]but-2-en-1-one;methane
SMILESC.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(-c5nn([C@@H]6CCCN(C(=O)C=C)C6)c6ncnc(N)c56)cc4)cc3)c3c(N)nccc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(CCCC(=O)N4CCC[C@@H](n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)C4)ncnc32)C1.CN(C)C/C=C/C(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(NC/C=C/C(=O)N4CC[C@@H](n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)C4)ncnc32)C1.CN(C)CC(CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ccnc32)C1.Nc1ccnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(CCC(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)C1
InChIInChI=1S/C52H51N13O4.C51H49N11O4.C49H50N12O3.C48H47N11O3.C39H39N11O3.CH4/c1-61(2)28-10-16-44(67)63-30-26-38(32-63)65-52-46(48(60-65)36-19-23-42(24-20-36)69-40-13-7-4-8-14-40)50(56-34-58-52)54-27-9-15-43(66)62-29-25-37(31-62)64-51-45(49(53)55-33-57-51)47(59-64)35-17-21-41(22-18-35)68-39-11-5-3-6-12-39;1-2-43(63)59-28-10-12-36(30-59)61-50-45(47(57-61)34-20-24-40(25-21-34)65-38-14-5-3-6-15-38)42(53-32-55-50)18-9-19-44(64)60-29-11-13-37(31-60)62-51-46(49(52)54-33-56-51)48(58-62)35-22-26-41(27-23-35)66-39-16-7-4-8-17-39;1-57(2)28-36(58-25-22-34(29-58)60-48-43(41(50)21-24-52-48)45(55-60)32-13-17-39(18-14-32)63-37-9-5-3-6-10-37)27-42(62)59-26-23-35(30-59)61-49-44(47(51)53-31-54-49)46(56-61)33-15-19-40(20-16-33)64-38-11-7-4-8-12-38;49-40-23-25-51-47-42(40)44(32-15-19-38(20-16-32)61-36-11-3-1-4-12-36)54-58(47)34-9-7-26-56(29-34)28-24-41(60)57-27-8-10-35(30-57)59-48-43(46(50)52-31-53-48)45(55-59)33-17-21-39(22-18-33)62-37-13-5-2-6-14-37;1-3-31(51)47-19-5-7-26(21-47)49-30-17-18-42-37(40)33(30)35(45-49)24-9-13-28(14-10-24)53-29-15-11-25(12-16-29)36-34-38(41)43-23-44-39(34)50(46-36)27-8-6-20-48(22-27)32(52)4-2;/h3-24,33-34,37-38H,25-32H2,1-2H3,(H2,53,55,57)(H,54,56,58);2-8,14-17,20-27,32-33,36-37H,1,9-13,18-19,28-31H2,(H2,52,54,56);3-21,24,31,34-36H,22-23,25-30H2,1-2H3,(H2,50,52)(H2,51,53,54);1-6,11-23,25,31,34-35H,7-10,24,26-30H2,(H2,49,51)(H2,50,52,53);3-4,9-18,23,26-27H,1-2,5-8,19-22H2,(H2,40,42)(H2,41,43,44);1H4/b15-9+,16-10+;;;;;/t37-,38-;36-,37-;34?,35-,36?;34?,35-;26-,27-;/m11111./s1
InChIKeyJFWIWYJFVQGVQJ-NPZXQKEZSA-N
MW4208.95 g/mol
LogP39.24
Rot. Bonds60

About 1-[(3R)-3-[4-amino-3-[4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one;3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]pyrrolidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-1-one;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]butan-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]but-2-en-1-one;methane

1-[(3R)-3-[4-amino-3-[4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one;3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]pyrrolidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-1-one;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]butan-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]but-2-en-1-one;methane (PubChem CID 158904493) has the molecular formula C240H240N58O17 and a molecular weight of 4208.95 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-[4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one;3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]pyrrolidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-1-one;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]butan-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]but-2-en-1-one;methane.

Molecular Properties

Compound Name1-[(3R)-3-[4-amino-3-[4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one;3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]pyrrolidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-1-one;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]butan-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]but-2-en-1-one;methane
PubChem CID158904493
Molecular FormulaC240H240N58O17
Molecular Weight4208.95 g/mol
Exact Mass4205.97
IUPAC Name1-[(3R)-3-[4-amino-3-[4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one;3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]pyrrolidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-1-one;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]butan-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]but-2-en-1-one;methane
SMILESC.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(-c5nn([C@@H]6CCCN(C(=O)C=C)C6)c6ncnc(N)c56)cc4)cc3)c3c(N)nccc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(CCCC(=O)N4CCC[C@@H](n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)C4)ncnc32)C1.CN(C)C/C=C/C(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(NC/C=C/C(=O)N4CC[C@@H](n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)C4)ncnc32)C1.CN(C)CC(CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ccnc32)C1.Nc1ccnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(CCC(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)C1
InChIInChI=1S/C52H51N13O4.C51H49N11O4.C49H50N12O3.C48H47N11O3.C39H39N11O3.CH4/c1-61(2)28-10-16-44(67)63-30-26-38(32-63)65-52-46(48(60-65)36-19-23-42(24-20-36)69-40-13-7-4-8-14-40)50(56-34-58-52)54-27-9-15-43(66)62-29-25-37(31-62)64-51-45(49(53)55-33-57-51)47(59-64)35-17-21-41(22-18-35)68-39-11-5-3-6-12-39;1-2-43(63)59-28-10-12-36(30-59)61-50-45(47(57-61)34-20-24-40(25-21-34)65-38-14-5-3-6-15-38)42(53-32-55-50)18-9-19-44(64)60-29-11-13-37(31-60)62-51-46(49(52)54-33-56-51)48(58-62)35-22-26-41(27-23-35)66-39-16-7-4-8-17-39;1-57(2)28-36(58-25-22-34(29-58)60-48-43(41(50)21-24-52-48)45(55-60)32-13-17-39(18-14-32)63-37-9-5-3-6-10-37)27-42(62)59-26-23-35(30-59)61-49-44(47(51)53-31-54-49)46(56-61)33-15-19-40(20-16-33)64-38-11-7-4-8-12-38;49-40-23-25-51-47-42(40)44(32-15-19-38(20-16-32)61-36-11-3-1-4-12-36)54-58(47)34-9-7-26-56(29-34)28-24-41(60)57-27-8-10-35(30-57)59-48-43(46(50)52-31-53-48)45(55-59)33-17-21-39(22-18-33)62-37-13-5-2-6-14-37;1-3-31(51)47-19-5-7-26(21-47)49-30-17-18-42-37(40)33(30)35(45-49)24-9-13-28(14-10-24)53-29-15-11-25(12-16-29)36-34-38(41)43-23-44-39(34)50(46-36)27-8-6-20-48(22-27)32(52)4-2;/h3-24,33-34,37-38H,25-32H2,1-2H3,(H2,53,55,57)(H,54,56,58);2-8,14-17,20-27,32-33,36-37H,1,9-13,18-19,28-31H2,(H2,52,54,56);3-21,24,31,34-36H,22-23,25-30H2,1-2H3,(H2,50,52)(H2,51,53,54);1-6,11-23,25,31,34-35H,7-10,24,26-30H2,(H2,49,51)(H2,50,52,53);3-4,9-18,23,26-27H,1-2,5-8,19-22H2,(H2,40,42)(H2,41,43,44);1H4/b15-9+,16-10+;;;;;/t37-,38-;36-,37-;34?,35-,36?;34?,35-;26-,27-;/m11111./s1
InChIKeyJFWIWYJFVQGVQJ-NPZXQKEZSA-N
XLogP39.24
TPSA876.03 Ų
H-Bond Donors9
H-Bond Acceptors67
Rotatable Bonds60
Heavy Atoms315
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004208.95
LogP ≤ 539.24
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1067

Analyze 1-[(3R)-3-[4-amino-3-[4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one;3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]pyrrolidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-1-one;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]butan-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]but-2-en-1-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-3-[4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one;3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]pyrrolidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-1-one;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]butan-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]but-2-en-1-one;methane?
The IUPAC name of 1-[(3R)-3-[4-amino-3-[4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one;3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]pyrrolidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-1-one;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]butan-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]but-2-en-1-one;methane (CID 158904493) is 1-[(3R)-3-[4-amino-3-[4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one;3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]pyrrolidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-1-one;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]butan-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]but-2-en-1-one;methane.
What is the SMILES notation for 1-[(3R)-3-[4-amino-3-[4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one;3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]pyrrolidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-1-one;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]butan-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]but-2-en-1-one;methane?
The canonical SMILES for 1-[(3R)-3-[4-amino-3-[4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one;3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]pyrrolidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-1-one;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]butan-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]but-2-en-1-one;methane is C.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(-c5nn([C@@H]6CCCN(C(=O)C=C)C6)c6ncnc(N)c56)cc4)cc3)c3c(N)nccc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(CCCC(=O)N4CCC[C@@H](n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)C4)ncnc32)C1.CN(C)C/C=C/C(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(NC/C=C/C(=O)N4CC[C@@H](n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)C4)ncnc32)C1.CN(C)CC(CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ccnc32)C1.Nc1ccnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(CCC(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)C1.
What is the InChIKey of 1-[(3R)-3-[4-amino-3-[4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one;3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]pyrrolidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-1-one;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]butan-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]but-2-en-1-one;methane?
The InChIKey is JFWIWYJFVQGVQJ-NPZXQKEZSA-N. The full InChI is InChI=1S/C52H51N13O4.C51H49N11O4.C49H50N12O3.C48H47N11O3.C39H39N11O3.CH4/c1-61(2)28-10-16-44(67)63-30-26-38(32-63)65-52-46(48(60-65)36-19-23-42(24-20-36)69-40-13-7-4-8-14-40)50(56-34-58-52)54-27-9-15-43(66)62-29-25-37(31-62)64-51-45(49(53)55-33-57-51)47(59-64)35-17-21-41(22-18-35)68-39-11-5-3-6-12-39;1-2-43(63)59-28-10-12-36(30-59)61-50-45(47(57-61)34-20-24-40(25-21-34)65-38-14-5-3-6-15-38)42(53-32-55-50)18-9-19-44(64)60-29-11-13-37(31-60)62-51-46(49(52)54-33-56-51)48(58-62)35-22-26-41(27-23-35)66-39-16-7-4-8-17-39;1-57(2)28-36(58-25-22-34(29-58)60-48-43(41(50)21-24-52-48)45(55-60)32-13-17-39(18-14-32)63-37-9-5-3-6-10-37)27-42(62)59-26-23-35(30-59)61-49-44(47(51)53-31-54-49)46(56-61)33-15-19-40(20-16-33)64-38-11-7-4-8-12-38;49-40-23-25-51-47-42(40)44(32-15-19-38(20-16-32)61-36-11-3-1-4-12-36)54-58(47)34-9-7-26-56(29-34)28-24-41(60)57-27-8-10-35(30-57)59-48-43(46(50)52-31-53-48)45(55-59)33-17-21-39(22-18-33)62-37-13-5-2-6-14-37;1-3-31(51)47-19-5-7-26(21-47)49-30-17-18-42-37(40)33(30)35(45-49)24-9-13-28(14-10-24)53-29-15-11-25(12-16-29)36-34-38(41)43-23-44-39(34)50(46-36)27-8-6-20-48(22-27)32(52)4-2;/h3-24,33-34,37-38H,25-32H2,1-2H3,(H2,53,55,57)(H,54,56,58);2-8,14-17,20-27,32-33,36-37H,1,9-13,18-19,28-31H2,(H2,52,54,56);3-21,24,31,34-36H,22-23,25-30H2,1-2H3,(H2,50,52)(H2,51,53,54);1-6,11-23,25,31,34-35H,7-10,24,26-30H2,(H2,49,51)(H2,50,52,53);3-4,9-18,23,26-27H,1-2,5-8,19-22H2,(H2,40,42)(H2,41,43,44);1H4/b15-9+,16-10+;;;;;/t37-,38-;36-,37-;34?,35-,36?;34?,35-;26-,27-;/m11111./s1.
What are the key properties of 1-[(3R)-3-[4-amino-3-[4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one;3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]pyrrolidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-1-one;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]butan-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]but-2-en-1-one;methane?
1-[(3R)-3-[4-amino-3-[4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one;3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]pyrrolidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-1-one;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]butan-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]but-2-en-1-one;methane has a molecular weight of 4208.95 g/mol, XLogP of 39.24, 60 rotatable bonds, 9 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-amino-3-[4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]piperidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one;3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]pyrrolidin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)butan-1-one;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]butan-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]but-2-en-1-one;methane is sourced from PubChem (CID 158904493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).