1-[6-[2-[5-[2-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]ethoxy]-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-[6-[2-[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]-3-pyridinyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[5-(2-piperidin-1-ylethoxy)-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[5-(3-piperidin-1-ylpropoxy)-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea

C234H267FN56O26 — CID 161231092

IUPAC1-[6-[2-[5-[2-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]ethoxy]-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-[6-[2-[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]-3-pyridinyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[5-(2-piperidin-1-ylethoxy)-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[5-(3-piperidin-1-ylpropoxy)-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cc3ncc(C#Cc4ccc(OCCCN5CCCCC5)cc4)cn3n2)no1.CC(C)(C)c1cc(NC(=O)Nc2cc3ncc(C#Cc4ccc(OCCCN5CCCCC5)cn4)cn3n2)no1.CC(C)(C)c1cc(NC(=O)Nc2cc3ncc(C#Cc4ccc(OCCN5CC6CCC5C6)cc4)cn3n2)no1.CC(C)(C)c1cc(NC(=O)Nc2cc3ncc(C#Cc4ccc(OCCN5CCCCC5)cc4)cn3n2)no1.CC(C)(C)c1cc(NC(=O)Nc2cc3ncc(C#Cc4ccc(OCCN5CCCCC5)cn4)cn3n2)no1.CC(C)(C)c1cc(NC(=O)Nc2cc3ncc(C#Cc4ccc(OCCN5C[C@@H]6OCCO[C@@H]6C5)cn4)cn3n2)no1.CC1(F)CCN(CCOc2ccc(C#Cc3ccc(CC(=O)Cc4cc(C(C)(C)C)on4)cc3)cn2)C1.CN1CCN(CCOc2ccc(C#Cc3cnc4cc(NC(=O)Nc5cc(C(C)(C)C)on5)nn4c3)cc2)CC1
InChIInChI=1S/C30H34FN3O3.C30H33N7O3.C30H35N7O3.C29H32N8O5.2C29H34N8O3.C29H33N7O3.C28H32N8O3/c1-29(2,3)27-19-25(33-37-27)18-26(35)17-23-8-5-22(6-9-23)7-10-24-11-12-28(32-20-24)36-16-15-34-14-13-30(4,31)21-34;1-30(2,3)25-15-27(35-40-25)33-29(38)32-26-16-28-31-17-22(19-37(28)34-26)5-4-20-7-10-24(11-8-20)39-13-12-36-18-21-6-9-23(36)14-21;1-30(2,3)25-18-27(35-40-25)33-29(38)32-26-19-28-31-20-23(21-37(28)34-26)9-8-22-10-12-24(13-11-22)39-17-7-16-36-14-5-4-6-15-36;1-29(2,3)24-12-26(35-42-24)33-28(38)32-25-13-27-31-14-19(16-37(27)34-25)4-5-20-6-7-21(15-30-20)39-9-8-36-17-22-23(18-36)41-11-10-40-22;1-29(2,3)24-17-26(34-40-24)32-28(38)31-25-18-27-30-19-22(20-37(27)33-25)6-5-21-7-9-23(10-8-21)39-16-15-36-13-11-35(4)12-14-36;1-29(2,3)24-16-26(35-40-24)33-28(38)32-25-17-27-31-18-21(20-37(27)34-25)8-9-22-10-11-23(19-30-22)39-15-7-14-36-12-5-4-6-13-36;1-29(2,3)24-17-26(34-39-24)32-28(37)31-25-18-27-30-19-22(20-36(27)33-25)8-7-21-9-11-23(12-10-21)38-16-15-35-13-5-4-6-14-35;1-28(2,3)23-15-25(34-39-23)32-27(37)31-24-16-26-30-17-20(19-36(26)33-24)7-8-21-9-10-22(18-29-21)38-14-13-35-11-5-4-6-12-35/h5-6,8-9,11-12,19-20H,13-18,21H2,1-4H3;7-8,10-11,15-17,19,21,23H,6,9,12-14,18H2,1-3H3,(H2,32,33,34,35,38);10-13,18-21H,4-7,14-17H2,1-3H3,(H2,32,33,34,35,38);6-7,12-16,22-23H,8-11,17-18H2,1-3H3,(H2,32,33,34,35,38);7-10,17-20H,11-16H2,1-4H3,(H2,31,32,33,34,38);10-11,16-20H,4-7,12-15H2,1-3H3,(H2,32,33,34,35,38);9-12,17-20H,4-6,13-16H2,1-3H3,(H2,31,32,33,34,37);9-10,15-19H,4-6,11-14H2,1-3H3,(H2,31,32,33,34,37)/t;;;22-,23+;;;;
InChIKeyUYTIETODFWJLEE-LPUVLXHYSA-N
MW4299.07 g/mol
LogP35.74
Rot. Bonds52

About 1-[6-[2-[5-[2-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]ethoxy]-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-[6-[2-[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]-3-pyridinyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[5-(2-piperidin-1-ylethoxy)-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[5-(3-piperidin-1-ylpropoxy)-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea

1-[6-[2-[5-[2-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]ethoxy]-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-[6-[2-[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]-3-pyridinyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[5-(2-piperidin-1-ylethoxy)-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[5-(3-piperidin-1-ylpropoxy)-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea (PubChem CID 161231092) has the molecular formula C234H267FN56O26 and a molecular weight of 4299.07 g/mol. Its IUPAC name is 1-[6-[2-[5-[2-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]ethoxy]-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-[6-[2-[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]-3-pyridinyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[5-(2-piperidin-1-ylethoxy)-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[5-(3-piperidin-1-ylpropoxy)-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-[6-[2-[5-[2-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]ethoxy]-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-[6-[2-[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]-3-pyridinyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[5-(2-piperidin-1-ylethoxy)-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[5-(3-piperidin-1-ylpropoxy)-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea
PubChem CID161231092
Molecular FormulaC234H267FN56O26
Molecular Weight4299.07 g/mol
Exact Mass4296.13
IUPAC Name1-[6-[2-[5-[2-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]ethoxy]-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-[6-[2-[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]-3-pyridinyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[5-(2-piperidin-1-ylethoxy)-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[5-(3-piperidin-1-ylpropoxy)-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cc3ncc(C#Cc4ccc(OCCCN5CCCCC5)cc4)cn3n2)no1.CC(C)(C)c1cc(NC(=O)Nc2cc3ncc(C#Cc4ccc(OCCCN5CCCCC5)cn4)cn3n2)no1.CC(C)(C)c1cc(NC(=O)Nc2cc3ncc(C#Cc4ccc(OCCN5CC6CCC5C6)cc4)cn3n2)no1.CC(C)(C)c1cc(NC(=O)Nc2cc3ncc(C#Cc4ccc(OCCN5CCCCC5)cc4)cn3n2)no1.CC(C)(C)c1cc(NC(=O)Nc2cc3ncc(C#Cc4ccc(OCCN5CCCCC5)cn4)cn3n2)no1.CC(C)(C)c1cc(NC(=O)Nc2cc3ncc(C#Cc4ccc(OCCN5C[C@@H]6OCCO[C@@H]6C5)cn4)cn3n2)no1.CC1(F)CCN(CCOc2ccc(C#Cc3ccc(CC(=O)Cc4cc(C(C)(C)C)on4)cc3)cn2)C1.CN1CCN(CCOc2ccc(C#Cc3cnc4cc(NC(=O)Nc5cc(C(C)(C)C)on5)nn4c3)cc2)CC1
InChIInChI=1S/C30H34FN3O3.C30H33N7O3.C30H35N7O3.C29H32N8O5.2C29H34N8O3.C29H33N7O3.C28H32N8O3/c1-29(2,3)27-19-25(33-37-27)18-26(35)17-23-8-5-22(6-9-23)7-10-24-11-12-28(32-20-24)36-16-15-34-14-13-30(4,31)21-34;1-30(2,3)25-15-27(35-40-25)33-29(38)32-26-16-28-31-17-22(19-37(28)34-26)5-4-20-7-10-24(11-8-20)39-13-12-36-18-21-6-9-23(36)14-21;1-30(2,3)25-18-27(35-40-25)33-29(38)32-26-19-28-31-20-23(21-37(28)34-26)9-8-22-10-12-24(13-11-22)39-17-7-16-36-14-5-4-6-15-36;1-29(2,3)24-12-26(35-42-24)33-28(38)32-25-13-27-31-14-19(16-37(27)34-25)4-5-20-6-7-21(15-30-20)39-9-8-36-17-22-23(18-36)41-11-10-40-22;1-29(2,3)24-17-26(34-40-24)32-28(38)31-25-18-27-30-19-22(20-37(27)33-25)6-5-21-7-9-23(10-8-21)39-16-15-36-13-11-35(4)12-14-36;1-29(2,3)24-16-26(35-40-24)33-28(38)32-25-17-27-31-18-21(20-37(27)34-25)8-9-22-10-11-23(19-30-22)39-15-7-14-36-12-5-4-6-13-36;1-29(2,3)24-17-26(34-39-24)32-28(37)31-25-18-27-30-19-22(20-36(27)33-25)8-7-21-9-11-23(12-10-21)38-16-15-35-13-5-4-6-14-35;1-28(2,3)23-15-25(34-39-23)32-27(37)31-24-16-26-30-17-20(19-36(26)33-24)7-8-21-9-10-22(18-29-21)38-14-13-35-11-5-4-6-12-35/h5-6,8-9,11-12,19-20H,13-18,21H2,1-4H3;7-8,10-11,15-17,19,21,23H,6,9,12-14,18H2,1-3H3,(H2,32,33,34,35,38);10-13,18-21H,4-7,14-17H2,1-3H3,(H2,32,33,34,35,38);6-7,12-16,22-23H,8-11,17-18H2,1-3H3,(H2,32,33,34,35,38);7-10,17-20H,11-16H2,1-4H3,(H2,31,32,33,34,38);10-11,16-20H,4-7,12-15H2,1-3H3,(H2,32,33,34,35,38);9-12,17-20H,4-6,13-16H2,1-3H3,(H2,31,32,33,34,37);9-10,15-19H,4-6,11-14H2,1-3H3,(H2,31,32,33,34,37)/t;;;22-,23+;;;;
InChIKeyUYTIETODFWJLEE-LPUVLXHYSA-N
XLogP35.74
TPSA897.57 Ų
H-Bond Donors14
H-Bond Acceptors68
Rotatable Bonds52
Heavy Atoms317
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004299.07
LogP ≤ 535.74
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1068

Analyze 1-[6-[2-[5-[2-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]ethoxy]-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-[6-[2-[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]-3-pyridinyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[5-(2-piperidin-1-ylethoxy)-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[5-(3-piperidin-1-ylpropoxy)-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea with MolForge

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What is the IUPAC name of 1-[6-[2-[5-[2-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]ethoxy]-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-[6-[2-[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]-3-pyridinyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[5-(2-piperidin-1-ylethoxy)-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[5-(3-piperidin-1-ylpropoxy)-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea?
The IUPAC name of 1-[6-[2-[5-[2-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]ethoxy]-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-[6-[2-[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]-3-pyridinyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[5-(2-piperidin-1-ylethoxy)-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[5-(3-piperidin-1-ylpropoxy)-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea (CID 161231092) is 1-[6-[2-[5-[2-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]ethoxy]-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-[6-[2-[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]-3-pyridinyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[5-(2-piperidin-1-ylethoxy)-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[5-(3-piperidin-1-ylpropoxy)-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea.
What is the SMILES notation for 1-[6-[2-[5-[2-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]ethoxy]-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-[6-[2-[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]-3-pyridinyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[5-(2-piperidin-1-ylethoxy)-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[5-(3-piperidin-1-ylpropoxy)-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea?
The canonical SMILES for 1-[6-[2-[5-[2-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]ethoxy]-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-[6-[2-[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]-3-pyridinyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[5-(2-piperidin-1-ylethoxy)-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[5-(3-piperidin-1-ylpropoxy)-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2cc3ncc(C#Cc4ccc(OCCCN5CCCCC5)cc4)cn3n2)no1.CC(C)(C)c1cc(NC(=O)Nc2cc3ncc(C#Cc4ccc(OCCCN5CCCCC5)cn4)cn3n2)no1.CC(C)(C)c1cc(NC(=O)Nc2cc3ncc(C#Cc4ccc(OCCN5CC6CCC5C6)cc4)cn3n2)no1.CC(C)(C)c1cc(NC(=O)Nc2cc3ncc(C#Cc4ccc(OCCN5CCCCC5)cc4)cn3n2)no1.CC(C)(C)c1cc(NC(=O)Nc2cc3ncc(C#Cc4ccc(OCCN5CCCCC5)cn4)cn3n2)no1.CC(C)(C)c1cc(NC(=O)Nc2cc3ncc(C#Cc4ccc(OCCN5C[C@@H]6OCCO[C@@H]6C5)cn4)cn3n2)no1.CC1(F)CCN(CCOc2ccc(C#Cc3ccc(CC(=O)Cc4cc(C(C)(C)C)on4)cc3)cn2)C1.CN1CCN(CCOc2ccc(C#Cc3cnc4cc(NC(=O)Nc5cc(C(C)(C)C)on5)nn4c3)cc2)CC1.
What is the InChIKey of 1-[6-[2-[5-[2-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]ethoxy]-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-[6-[2-[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]-3-pyridinyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[5-(2-piperidin-1-ylethoxy)-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[5-(3-piperidin-1-ylpropoxy)-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea?
The InChIKey is UYTIETODFWJLEE-LPUVLXHYSA-N. The full InChI is InChI=1S/C30H34FN3O3.C30H33N7O3.C30H35N7O3.C29H32N8O5.2C29H34N8O3.C29H33N7O3.C28H32N8O3/c1-29(2,3)27-19-25(33-37-27)18-26(35)17-23-8-5-22(6-9-23)7-10-24-11-12-28(32-20-24)36-16-15-34-14-13-30(4,31)21-34;1-30(2,3)25-15-27(35-40-25)33-29(38)32-26-16-28-31-17-22(19-37(28)34-26)5-4-20-7-10-24(11-8-20)39-13-12-36-18-21-6-9-23(36)14-21;1-30(2,3)25-18-27(35-40-25)33-29(38)32-26-19-28-31-20-23(21-37(28)34-26)9-8-22-10-12-24(13-11-22)39-17-7-16-36-14-5-4-6-15-36;1-29(2,3)24-12-26(35-42-24)33-28(38)32-25-13-27-31-14-19(16-37(27)34-25)4-5-20-6-7-21(15-30-20)39-9-8-36-17-22-23(18-36)41-11-10-40-22;1-29(2,3)24-17-26(34-40-24)32-28(38)31-25-18-27-30-19-22(20-37(27)33-25)6-5-21-7-9-23(10-8-21)39-16-15-36-13-11-35(4)12-14-36;1-29(2,3)24-16-26(35-40-24)33-28(38)32-25-17-27-31-18-21(20-37(27)34-25)8-9-22-10-11-23(19-30-22)39-15-7-14-36-12-5-4-6-13-36;1-29(2,3)24-17-26(34-39-24)32-28(37)31-25-18-27-30-19-22(20-36(27)33-25)8-7-21-9-11-23(12-10-21)38-16-15-35-13-5-4-6-14-35;1-28(2,3)23-15-25(34-39-23)32-27(37)31-24-16-26-30-17-20(19-36(26)33-24)7-8-21-9-10-22(18-29-21)38-14-13-35-11-5-4-6-12-35/h5-6,8-9,11-12,19-20H,13-18,21H2,1-4H3;7-8,10-11,15-17,19,21,23H,6,9,12-14,18H2,1-3H3,(H2,32,33,34,35,38);10-13,18-21H,4-7,14-17H2,1-3H3,(H2,32,33,34,35,38);6-7,12-16,22-23H,8-11,17-18H2,1-3H3,(H2,32,33,34,35,38);7-10,17-20H,11-16H2,1-4H3,(H2,31,32,33,34,38);10-11,16-20H,4-7,12-15H2,1-3H3,(H2,32,33,34,35,38);9-12,17-20H,4-6,13-16H2,1-3H3,(H2,31,32,33,34,37);9-10,15-19H,4-6,11-14H2,1-3H3,(H2,31,32,33,34,37)/t;;;22-,23+;;;;.
What are the key properties of 1-[6-[2-[5-[2-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]ethoxy]-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-[6-[2-[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]-3-pyridinyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[5-(2-piperidin-1-ylethoxy)-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[5-(3-piperidin-1-ylpropoxy)-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea?
1-[6-[2-[5-[2-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]ethoxy]-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-[6-[2-[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]-3-pyridinyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[5-(2-piperidin-1-ylethoxy)-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[5-(3-piperidin-1-ylpropoxy)-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea has a molecular weight of 4299.07 g/mol, XLogP of 35.74, 52 rotatable bonds, 14 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[5-[2-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]ethoxy]-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-[6-[2-[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]-3-pyridinyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[5-(2-piperidin-1-ylethoxy)-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[5-(3-piperidin-1-ylpropoxy)-2-pyridinyl]ethynyl]pyrazolo[1,5-a]pyrimidin-2-yl]urea is sourced from PubChem (CID 161231092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).