1-[2-[3-[[2-amino-5-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4,5-ditert-butylphenyl]ethynyl]cyclopropan-1-ol;5-[2-(4-tert-butyl-3,5-dimethylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-(4-tert-butylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-[4-(1-tert-butylpiperidin-4-yl)piperidin-1-yl]-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[4-(1-tert-butylpiperidin-4-yl)-2-pyridinyl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-(1-tert-butylpyrrolidin-3-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine

C233H331N27O7S5 — CID 167672504

IUPAC1-[2-[3-[[2-amino-5-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4,5-ditert-butylphenyl]ethynyl]cyclopropan-1-ol;5-[2-(4-tert-butyl-3,5-dimethylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-(4-tert-butylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-[4-(1-tert-butylpiperidin-4-yl)piperidin-1-yl]-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[4-(1-tert-butylpiperidin-4-yl)-2-pyridinyl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-(1-tert-butylpyrrolidin-3-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine
SMILESCC(C)(C)C#Cc1cc(COc2cc(-c3cc(C4CCN(C(C)(C)C)CC4)ccn3)cnc2N)c(C(C)(C)C)c(C(C)(C)C)c1.CC(C)(C)C#Cc1cc(COc2cc(-c3cnc(C4CCN(C(C)(C)C)C4)s3)cnc2N)c(C(C)(C)C)c(C(C)(C)C)c1.CC(C)(C)C#Cc1cc(COc2cc(-c3cnc(N4CCC(C5CCN(C(C)(C)C)CC5)CC4)s3)cnc2N)c(C(C)(C)C)c(C(C)(C)C)c1.CC(C)(C)C#Cc1cc(COc2cc(-c3cnc(N4CCN(C(C)(C)C)CC4)s3)cnc2N)c(C(C)(C)C)c(C(C)(C)C)c1.CC(C)(C)c1cc(C#CC2(O)CC2)cc(COc2cc(-c3cnc(C4CCN(C(C)(C)C)CC4)s3)cnc2N)c1C(C)(C)C.CC1CN(c2ncc(-c3cnc(N)c(OCc4cc(C#CC(C)(C)C)cc(C(C)(C)C)c4C(C)(C)C)c3)s2)CC(C)N1C(C)(C)C
InChIInChI=1S/C43H63N5OS.C40H56N4O.C39H57N5OS.C37H53N5OS.C37H50N4O2S.C37H52N4OS/c1-40(2,3)18-13-29-23-33(37(42(7,8)9)34(24-29)41(4,5)6)28-49-35-25-32(26-45-38(35)44)36-27-46-39(50-36)47-19-14-30(15-20-47)31-16-21-48(22-17-31)43(10,11)12;1-37(2,3)17-13-27-21-31(35(39(7,8)9)32(22-27)38(4,5)6)26-45-34-24-30(25-43-36(34)41)33-23-29(14-18-42-33)28-15-19-44(20-16-28)40(10,11)12;1-25-22-43(23-26(2)44(25)39(12,13)14)35-42-21-32(46-35)28-19-31(34(40)41-20-28)45-24-29-17-27(15-16-36(3,4)5)18-30(37(6,7)8)33(29)38(9,10)11;1-34(2,3)14-13-25-19-27(31(36(7,8)9)28(20-25)35(4,5)6)24-43-29-21-26(22-39-32(29)38)30-23-40-33(44-30)41-15-17-42(18-16-41)37(10,11)12;1-34(2,3)28-19-24(10-13-37(42)14-15-37)18-27(31(28)35(4,5)6)23-43-29-20-26(21-39-32(29)38)30-22-40-33(44-30)25-11-16-41(17-12-25)36(7,8)9;1-34(2,3)15-13-24-17-27(31(36(7,8)9)28(18-24)35(4,5)6)23-42-29-19-26(20-39-32(29)38)30-21-40-33(43-30)25-14-16-41(22-25)37(10,11)12/h23-27,30-31H,14-17,19-22,28H2,1-12H3,(H2,44,45);14,18,21-25,28H,15-16,19-20,26H2,1-12H3,(H2,41,43);17-21,25-26H,22-24H2,1-14H3,(H2,40,41);19-23H,15-18,24H2,1-12H3,(H2,38,39);18-22,25,42H,11-12,14-17,23H2,1-9H3,(H2,38,39);17-21,25H,14,16,22-23H2,1-12H3,(H2,38,39)
InChIKeyUIEIBXUZXUFKIE-UHFFFAOYSA-N
MW3782.73 g/mol
LogP53.46
Rot. Bonds31

About 1-[2-[3-[[2-amino-5-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4,5-ditert-butylphenyl]ethynyl]cyclopropan-1-ol;5-[2-(4-tert-butyl-3,5-dimethylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-(4-tert-butylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-[4-(1-tert-butylpiperidin-4-yl)piperidin-1-yl]-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[4-(1-tert-butylpiperidin-4-yl)-2-pyridinyl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-(1-tert-butylpyrrolidin-3-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine

1-[2-[3-[[2-amino-5-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4,5-ditert-butylphenyl]ethynyl]cyclopropan-1-ol;5-[2-(4-tert-butyl-3,5-dimethylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-(4-tert-butylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-[4-(1-tert-butylpiperidin-4-yl)piperidin-1-yl]-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[4-(1-tert-butylpiperidin-4-yl)-2-pyridinyl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-(1-tert-butylpyrrolidin-3-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine (PubChem CID 167672504) has the molecular formula C233H331N27O7S5 and a molecular weight of 3782.73 g/mol. Its IUPAC name is 1-[2-[3-[[2-amino-5-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4,5-ditert-butylphenyl]ethynyl]cyclopropan-1-ol;5-[2-(4-tert-butyl-3,5-dimethylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-(4-tert-butylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-[4-(1-tert-butylpiperidin-4-yl)piperidin-1-yl]-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[4-(1-tert-butylpiperidin-4-yl)-2-pyridinyl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-(1-tert-butylpyrrolidin-3-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine.

Molecular Properties

Compound Name1-[2-[3-[[2-amino-5-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4,5-ditert-butylphenyl]ethynyl]cyclopropan-1-ol;5-[2-(4-tert-butyl-3,5-dimethylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-(4-tert-butylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-[4-(1-tert-butylpiperidin-4-yl)piperidin-1-yl]-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[4-(1-tert-butylpiperidin-4-yl)-2-pyridinyl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-(1-tert-butylpyrrolidin-3-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine
PubChem CID167672504
Molecular FormulaC233H331N27O7S5
Molecular Weight3782.73 g/mol
Exact Mass3779.50
IUPAC Name1-[2-[3-[[2-amino-5-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4,5-ditert-butylphenyl]ethynyl]cyclopropan-1-ol;5-[2-(4-tert-butyl-3,5-dimethylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-(4-tert-butylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-[4-(1-tert-butylpiperidin-4-yl)piperidin-1-yl]-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[4-(1-tert-butylpiperidin-4-yl)-2-pyridinyl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-(1-tert-butylpyrrolidin-3-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine
SMILESCC(C)(C)C#Cc1cc(COc2cc(-c3cc(C4CCN(C(C)(C)C)CC4)ccn3)cnc2N)c(C(C)(C)C)c(C(C)(C)C)c1.CC(C)(C)C#Cc1cc(COc2cc(-c3cnc(C4CCN(C(C)(C)C)C4)s3)cnc2N)c(C(C)(C)C)c(C(C)(C)C)c1.CC(C)(C)C#Cc1cc(COc2cc(-c3cnc(N4CCC(C5CCN(C(C)(C)C)CC5)CC4)s3)cnc2N)c(C(C)(C)C)c(C(C)(C)C)c1.CC(C)(C)C#Cc1cc(COc2cc(-c3cnc(N4CCN(C(C)(C)C)CC4)s3)cnc2N)c(C(C)(C)C)c(C(C)(C)C)c1.CC(C)(C)c1cc(C#CC2(O)CC2)cc(COc2cc(-c3cnc(C4CCN(C(C)(C)C)CC4)s3)cnc2N)c1C(C)(C)C.CC1CN(c2ncc(-c3cnc(N)c(OCc4cc(C#CC(C)(C)C)cc(C(C)(C)C)c4C(C)(C)C)c3)s2)CC(C)N1C(C)(C)C
InChIInChI=1S/C43H63N5OS.C40H56N4O.C39H57N5OS.C37H53N5OS.C37H50N4O2S.C37H52N4OS/c1-40(2,3)18-13-29-23-33(37(42(7,8)9)34(24-29)41(4,5)6)28-49-35-25-32(26-45-38(35)44)36-27-46-39(50-36)47-19-14-30(15-20-47)31-16-21-48(22-17-31)43(10,11)12;1-37(2,3)17-13-27-21-31(35(39(7,8)9)32(22-27)38(4,5)6)26-45-34-24-30(25-43-36(34)41)33-23-29(14-18-42-33)28-15-19-44(20-16-28)40(10,11)12;1-25-22-43(23-26(2)44(25)39(12,13)14)35-42-21-32(46-35)28-19-31(34(40)41-20-28)45-24-29-17-27(15-16-36(3,4)5)18-30(37(6,7)8)33(29)38(9,10)11;1-34(2,3)14-13-25-19-27(31(36(7,8)9)28(20-25)35(4,5)6)24-43-29-21-26(22-39-32(29)38)30-23-40-33(44-30)41-15-17-42(18-16-41)37(10,11)12;1-34(2,3)28-19-24(10-13-37(42)14-15-37)18-27(31(28)35(4,5)6)23-43-29-20-26(21-39-32(29)38)30-22-40-33(44-30)25-11-16-41(17-12-25)36(7,8)9;1-34(2,3)15-13-24-17-27(31(36(7,8)9)28(18-24)35(4,5)6)23-42-29-19-26(20-39-32(29)38)30-21-40-33(43-30)25-14-16-41(22-25)37(10,11)12/h23-27,30-31H,14-17,19-22,28H2,1-12H3,(H2,44,45);14,18,21-25,28H,15-16,19-20,26H2,1-12H3,(H2,41,43);17-21,25-26H,22-24H2,1-14H3,(H2,40,41);19-23H,15-18,24H2,1-12H3,(H2,38,39);18-22,25,42H,11-12,14-17,23H2,1-9H3,(H2,38,39);17-21,25H,14,16,22-23H2,1-12H3,(H2,38,39)
InChIKeyUIEIBXUZXUFKIE-UHFFFAOYSA-N
XLogP53.46
TPSA415.57 Ų
H-Bond Donors7
H-Bond Acceptors39
Rotatable Bonds31
Heavy Atoms272
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003782.73
LogP ≤ 553.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1039

Analyze 1-[2-[3-[[2-amino-5-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4,5-ditert-butylphenyl]ethynyl]cyclopropan-1-ol;5-[2-(4-tert-butyl-3,5-dimethylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-(4-tert-butylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-[4-(1-tert-butylpiperidin-4-yl)piperidin-1-yl]-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[4-(1-tert-butylpiperidin-4-yl)-2-pyridinyl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-(1-tert-butylpyrrolidin-3-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[[2-amino-5-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4,5-ditert-butylphenyl]ethynyl]cyclopropan-1-ol;5-[2-(4-tert-butyl-3,5-dimethylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-(4-tert-butylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-[4-(1-tert-butylpiperidin-4-yl)piperidin-1-yl]-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[4-(1-tert-butylpiperidin-4-yl)-2-pyridinyl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-(1-tert-butylpyrrolidin-3-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine?
The IUPAC name of 1-[2-[3-[[2-amino-5-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4,5-ditert-butylphenyl]ethynyl]cyclopropan-1-ol;5-[2-(4-tert-butyl-3,5-dimethylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-(4-tert-butylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-[4-(1-tert-butylpiperidin-4-yl)piperidin-1-yl]-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[4-(1-tert-butylpiperidin-4-yl)-2-pyridinyl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-(1-tert-butylpyrrolidin-3-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine (CID 167672504) is 1-[2-[3-[[2-amino-5-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4,5-ditert-butylphenyl]ethynyl]cyclopropan-1-ol;5-[2-(4-tert-butyl-3,5-dimethylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-(4-tert-butylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-[4-(1-tert-butylpiperidin-4-yl)piperidin-1-yl]-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[4-(1-tert-butylpiperidin-4-yl)-2-pyridinyl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-(1-tert-butylpyrrolidin-3-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine.
What is the SMILES notation for 1-[2-[3-[[2-amino-5-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4,5-ditert-butylphenyl]ethynyl]cyclopropan-1-ol;5-[2-(4-tert-butyl-3,5-dimethylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-(4-tert-butylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-[4-(1-tert-butylpiperidin-4-yl)piperidin-1-yl]-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[4-(1-tert-butylpiperidin-4-yl)-2-pyridinyl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-(1-tert-butylpyrrolidin-3-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine?
The canonical SMILES for 1-[2-[3-[[2-amino-5-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4,5-ditert-butylphenyl]ethynyl]cyclopropan-1-ol;5-[2-(4-tert-butyl-3,5-dimethylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-(4-tert-butylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-[4-(1-tert-butylpiperidin-4-yl)piperidin-1-yl]-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[4-(1-tert-butylpiperidin-4-yl)-2-pyridinyl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-(1-tert-butylpyrrolidin-3-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine is CC(C)(C)C#Cc1cc(COc2cc(-c3cc(C4CCN(C(C)(C)C)CC4)ccn3)cnc2N)c(C(C)(C)C)c(C(C)(C)C)c1.CC(C)(C)C#Cc1cc(COc2cc(-c3cnc(C4CCN(C(C)(C)C)C4)s3)cnc2N)c(C(C)(C)C)c(C(C)(C)C)c1.CC(C)(C)C#Cc1cc(COc2cc(-c3cnc(N4CCC(C5CCN(C(C)(C)C)CC5)CC4)s3)cnc2N)c(C(C)(C)C)c(C(C)(C)C)c1.CC(C)(C)C#Cc1cc(COc2cc(-c3cnc(N4CCN(C(C)(C)C)CC4)s3)cnc2N)c(C(C)(C)C)c(C(C)(C)C)c1.CC(C)(C)c1cc(C#CC2(O)CC2)cc(COc2cc(-c3cnc(C4CCN(C(C)(C)C)CC4)s3)cnc2N)c1C(C)(C)C.CC1CN(c2ncc(-c3cnc(N)c(OCc4cc(C#CC(C)(C)C)cc(C(C)(C)C)c4C(C)(C)C)c3)s2)CC(C)N1C(C)(C)C.
What is the InChIKey of 1-[2-[3-[[2-amino-5-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4,5-ditert-butylphenyl]ethynyl]cyclopropan-1-ol;5-[2-(4-tert-butyl-3,5-dimethylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-(4-tert-butylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-[4-(1-tert-butylpiperidin-4-yl)piperidin-1-yl]-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[4-(1-tert-butylpiperidin-4-yl)-2-pyridinyl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-(1-tert-butylpyrrolidin-3-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine?
The InChIKey is UIEIBXUZXUFKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H63N5OS.C40H56N4O.C39H57N5OS.C37H53N5OS.C37H50N4O2S.C37H52N4OS/c1-40(2,3)18-13-29-23-33(37(42(7,8)9)34(24-29)41(4,5)6)28-49-35-25-32(26-45-38(35)44)36-27-46-39(50-36)47-19-14-30(15-20-47)31-16-21-48(22-17-31)43(10,11)12;1-37(2,3)17-13-27-21-31(35(39(7,8)9)32(22-27)38(4,5)6)26-45-34-24-30(25-43-36(34)41)33-23-29(14-18-42-33)28-15-19-44(20-16-28)40(10,11)12;1-25-22-43(23-26(2)44(25)39(12,13)14)35-42-21-32(46-35)28-19-31(34(40)41-20-28)45-24-29-17-27(15-16-36(3,4)5)18-30(37(6,7)8)33(29)38(9,10)11;1-34(2,3)14-13-25-19-27(31(36(7,8)9)28(20-25)35(4,5)6)24-43-29-21-26(22-39-32(29)38)30-23-40-33(44-30)41-15-17-42(18-16-41)37(10,11)12;1-34(2,3)28-19-24(10-13-37(42)14-15-37)18-27(31(28)35(4,5)6)23-43-29-20-26(21-39-32(29)38)30-22-40-33(44-30)25-11-16-41(17-12-25)36(7,8)9;1-34(2,3)15-13-24-17-27(31(36(7,8)9)28(18-24)35(4,5)6)23-42-29-19-26(20-39-32(29)38)30-21-40-33(43-30)25-14-16-41(22-25)37(10,11)12/h23-27,30-31H,14-17,19-22,28H2,1-12H3,(H2,44,45);14,18,21-25,28H,15-16,19-20,26H2,1-12H3,(H2,41,43);17-21,25-26H,22-24H2,1-14H3,(H2,40,41);19-23H,15-18,24H2,1-12H3,(H2,38,39);18-22,25,42H,11-12,14-17,23H2,1-9H3,(H2,38,39);17-21,25H,14,16,22-23H2,1-12H3,(H2,38,39).
What are the key properties of 1-[2-[3-[[2-amino-5-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4,5-ditert-butylphenyl]ethynyl]cyclopropan-1-ol;5-[2-(4-tert-butyl-3,5-dimethylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-(4-tert-butylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-[4-(1-tert-butylpiperidin-4-yl)piperidin-1-yl]-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[4-(1-tert-butylpiperidin-4-yl)-2-pyridinyl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-(1-tert-butylpyrrolidin-3-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine?
1-[2-[3-[[2-amino-5-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4,5-ditert-butylphenyl]ethynyl]cyclopropan-1-ol;5-[2-(4-tert-butyl-3,5-dimethylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-(4-tert-butylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-[4-(1-tert-butylpiperidin-4-yl)piperidin-1-yl]-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[4-(1-tert-butylpiperidin-4-yl)-2-pyridinyl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-(1-tert-butylpyrrolidin-3-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine has a molecular weight of 3782.73 g/mol, XLogP of 53.46, 31 rotatable bonds, 7 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[[2-amino-5-[2-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4,5-ditert-butylphenyl]ethynyl]cyclopropan-1-ol;5-[2-(4-tert-butyl-3,5-dimethylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-(4-tert-butylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-[4-(1-tert-butylpiperidin-4-yl)piperidin-1-yl]-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[4-(1-tert-butylpiperidin-4-yl)-2-pyridinyl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine;5-[2-(1-tert-butylpyrrolidin-3-yl)-1,3-thiazol-5-yl]-3-[[2,3-ditert-butyl-5-(3,3-dimethylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine is sourced from PubChem (CID 167672504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).