1-[3-[6-(aminomethyl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(dimethylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(3-ethynyl-4-methylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(1-hydroxypyridin-1-ium-2-yl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;1-(5-tert-butylthiophen-2-yl)-3-[4-methyl-3-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]phenyl]urea

C234H292N43O26S8+ — CID 157441334

IUPAC1-[3-[6-(aminomethyl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(dimethylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(3-ethynyl-4-methylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(1-hydroxypyridin-1-ium-2-yl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;1-(5-tert-butylthiophen-2-yl)-3-[4-methyl-3-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]phenyl]urea
SMILESC#Cc1cc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)ccc1C.COc1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCNC(=O)C3(C)C)ccc2C)cn1.Cc1ccc(NC(=O)Nc2cc(C(C)(C)C)sc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(N2CCOCC2)cn1.Cc1ccc(NC(=O)Nc2ccc(C(C)(C)C)s2)cc1-c1ccc(CCN2CCOCC2)nc1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(CN)nc1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(N(C)C)nc1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(N2CCC(N(C)C)C2)nc1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1cccc[n+]1O
InChIInChI=1S/C34H45N7O3S.C32H40N6O4S.C30H38N6O3S.C29H36N6O3S.C29H35N5O4S.C28H33N5O4S.C27H34N4O2S.C25H30N4O3S/c1-21-9-11-23(17-25(21)22-10-12-28(36-19-22)40-15-13-24(20-40)39(7)8)37-32(44)38-29-26(18-27(45-29)33(2,3)4)30(42)41-16-14-35-31(43)34(41,5)6;1-20-7-8-21(17-23(20)24-10-9-22(19-34-24)37-13-15-42-16-14-37)35-30(41)36-25-18-26(31(2,3)4)43-27(25)28(39)38-12-11-33-29(40)32(38,5)6;1-18-9-11-20(15-21(18)19-10-12-24(32-17-19)35(7)8)33-28(39)34-25-22(16-23(40-25)29(2,3)4)26(37)36-14-13-31-27(38)30(36,5)6;1-17-7-9-19(13-21(17)18-8-10-20(15-30)32-16-18)33-27(38)34-24-22(14-23(39-24)28(2,3)4)25(36)35-12-11-31-26(37)29(35,5)6;1-17-8-10-19(14-20(17)18-9-11-23(38-7)31-16-18)32-27(37)33-24-21(15-22(39-24)28(2,3)4)25(35)34-13-12-30-26(36)29(34,5)6;1-17-10-11-18(15-19(17)21-9-7-8-13-33(21)37)30-26(36)31-23-20(16-22(38-23)27(2,3)4)24(34)32-14-12-29-25(35)28(32,5)6;1-19-5-7-22(29-26(32)30-25-10-9-24(34-25)27(2,3)4)17-23(19)20-6-8-21(28-18-20)11-12-31-13-15-33-16-14-31;1-8-16-13-17(10-9-15(16)2)27-23(32)28-20-18(14-19(33-20)24(3,4)5)21(30)29-12-11-26-22(31)25(29,6)7/h9-12,17-19,24H,13-16,20H2,1-8H3,(H,35,43)(H2,37,38,44);7-10,17-19H,11-16H2,1-6H3,(H,33,40)(H2,35,36,41);9-12,15-17H,13-14H2,1-8H3,(H,31,38)(H2,33,34,39);7-10,13-14,16H,11-12,15,30H2,1-6H3,(H,31,37)(H2,33,34,38);8-11,14-16H,12-13H2,1-7H3,(H,30,36)(H2,32,33,37);7-11,13,15-16H,12,14H2,1-6H3,(H3-,29,30,31,34,35,36,37);5-10,17-18H,11-16H2,1-4H3,(H2,29,30,32);1,9-10,13-14H,11-12H2,2-7H3,(H,26,31)(H2,27,28,32)/p+1
InChIKeyTYAUOBCQPOKAOK-UHFFFAOYSA-O
MW4379.72 g/mol
LogP41.37
Rot. Bonds39

About 1-[3-[6-(aminomethyl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(dimethylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(3-ethynyl-4-methylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(1-hydroxypyridin-1-ium-2-yl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;1-(5-tert-butylthiophen-2-yl)-3-[4-methyl-3-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]phenyl]urea

1-[3-[6-(aminomethyl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(dimethylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(3-ethynyl-4-methylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(1-hydroxypyridin-1-ium-2-yl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;1-(5-tert-butylthiophen-2-yl)-3-[4-methyl-3-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]phenyl]urea (PubChem CID 157441334) has the molecular formula C234H292N43O26S8+ and a molecular weight of 4379.72 g/mol. Its IUPAC name is 1-[3-[6-(aminomethyl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(dimethylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(3-ethynyl-4-methylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(1-hydroxypyridin-1-ium-2-yl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;1-(5-tert-butylthiophen-2-yl)-3-[4-methyl-3-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]phenyl]urea.

Molecular Properties

Compound Name1-[3-[6-(aminomethyl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(dimethylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(3-ethynyl-4-methylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(1-hydroxypyridin-1-ium-2-yl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;1-(5-tert-butylthiophen-2-yl)-3-[4-methyl-3-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]phenyl]urea
PubChem CID157441334
Molecular FormulaC234H292N43O26S8+
Molecular Weight4379.72 g/mol
Exact Mass4376.06
IUPAC Name1-[3-[6-(aminomethyl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(dimethylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(3-ethynyl-4-methylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(1-hydroxypyridin-1-ium-2-yl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;1-(5-tert-butylthiophen-2-yl)-3-[4-methyl-3-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]phenyl]urea
SMILESC#Cc1cc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)ccc1C.COc1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCNC(=O)C3(C)C)ccc2C)cn1.Cc1ccc(NC(=O)Nc2cc(C(C)(C)C)sc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(N2CCOCC2)cn1.Cc1ccc(NC(=O)Nc2ccc(C(C)(C)C)s2)cc1-c1ccc(CCN2CCOCC2)nc1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(CN)nc1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(N(C)C)nc1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(N2CCC(N(C)C)C2)nc1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1cccc[n+]1O
InChIInChI=1S/C34H45N7O3S.C32H40N6O4S.C30H38N6O3S.C29H36N6O3S.C29H35N5O4S.C28H33N5O4S.C27H34N4O2S.C25H30N4O3S/c1-21-9-11-23(17-25(21)22-10-12-28(36-19-22)40-15-13-24(20-40)39(7)8)37-32(44)38-29-26(18-27(45-29)33(2,3)4)30(42)41-16-14-35-31(43)34(41,5)6;1-20-7-8-21(17-23(20)24-10-9-22(19-34-24)37-13-15-42-16-14-37)35-30(41)36-25-18-26(31(2,3)4)43-27(25)28(39)38-12-11-33-29(40)32(38,5)6;1-18-9-11-20(15-21(18)19-10-12-24(32-17-19)35(7)8)33-28(39)34-25-22(16-23(40-25)29(2,3)4)26(37)36-14-13-31-27(38)30(36,5)6;1-17-7-9-19(13-21(17)18-8-10-20(15-30)32-16-18)33-27(38)34-24-22(14-23(39-24)28(2,3)4)25(36)35-12-11-31-26(37)29(35,5)6;1-17-8-10-19(14-20(17)18-9-11-23(38-7)31-16-18)32-27(37)33-24-21(15-22(39-24)28(2,3)4)25(35)34-13-12-30-26(36)29(34,5)6;1-17-10-11-18(15-19(17)21-9-7-8-13-33(21)37)30-26(36)31-23-20(16-22(38-23)27(2,3)4)24(34)32-14-12-29-25(35)28(32,5)6;1-19-5-7-22(29-26(32)30-25-10-9-24(34-25)27(2,3)4)17-23(19)20-6-8-21(28-18-20)11-12-31-13-15-33-16-14-31;1-8-16-13-17(10-9-15(16)2)27-23(32)28-20-18(14-19(33-20)24(3,4)5)21(30)29-12-11-26-22(31)25(29,6)7/h9-12,17-19,24H,13-16,20H2,1-8H3,(H,35,43)(H2,37,38,44);7-10,17-19H,11-16H2,1-6H3,(H,33,40)(H2,35,36,41);9-12,15-17H,13-14H2,1-8H3,(H,31,38)(H2,33,34,39);7-10,13-14,16H,11-12,15,30H2,1-6H3,(H,31,37)(H2,33,34,38);8-11,14-16H,12-13H2,1-7H3,(H,30,36)(H2,32,33,37);7-11,13,15-16H,12,14H2,1-6H3,(H3-,29,30,31,34,35,36,37);5-10,17-18H,11-16H2,1-4H3,(H2,29,30,32);1,9-10,13-14H,11-12H2,2-7H3,(H,26,31)(H2,27,28,32)/p+1
InChIKeyTYAUOBCQPOKAOK-UHFFFAOYSA-O
XLogP41.37
TPSA846.27 Ų
H-Bond Donors25
H-Bond Acceptors46
Rotatable Bonds39
Heavy Atoms311
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004379.72
LogP ≤ 541.37
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1046

Analyze 1-[3-[6-(aminomethyl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(dimethylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(3-ethynyl-4-methylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(1-hydroxypyridin-1-ium-2-yl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;1-(5-tert-butylthiophen-2-yl)-3-[4-methyl-3-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(aminomethyl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(dimethylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(3-ethynyl-4-methylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(1-hydroxypyridin-1-ium-2-yl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;1-(5-tert-butylthiophen-2-yl)-3-[4-methyl-3-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]phenyl]urea?
The IUPAC name of 1-[3-[6-(aminomethyl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(dimethylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(3-ethynyl-4-methylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(1-hydroxypyridin-1-ium-2-yl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;1-(5-tert-butylthiophen-2-yl)-3-[4-methyl-3-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]phenyl]urea (CID 157441334) is 1-[3-[6-(aminomethyl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(dimethylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(3-ethynyl-4-methylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(1-hydroxypyridin-1-ium-2-yl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;1-(5-tert-butylthiophen-2-yl)-3-[4-methyl-3-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]phenyl]urea.
What is the SMILES notation for 1-[3-[6-(aminomethyl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(dimethylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(3-ethynyl-4-methylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(1-hydroxypyridin-1-ium-2-yl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;1-(5-tert-butylthiophen-2-yl)-3-[4-methyl-3-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]phenyl]urea?
The canonical SMILES for 1-[3-[6-(aminomethyl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(dimethylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(3-ethynyl-4-methylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(1-hydroxypyridin-1-ium-2-yl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;1-(5-tert-butylthiophen-2-yl)-3-[4-methyl-3-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]phenyl]urea is C#Cc1cc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)ccc1C.COc1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCNC(=O)C3(C)C)ccc2C)cn1.Cc1ccc(NC(=O)Nc2cc(C(C)(C)C)sc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(N2CCOCC2)cn1.Cc1ccc(NC(=O)Nc2ccc(C(C)(C)C)s2)cc1-c1ccc(CCN2CCOCC2)nc1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(CN)nc1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(N(C)C)nc1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(N2CCC(N(C)C)C2)nc1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1cccc[n+]1O.
What is the InChIKey of 1-[3-[6-(aminomethyl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(dimethylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(3-ethynyl-4-methylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(1-hydroxypyridin-1-ium-2-yl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;1-(5-tert-butylthiophen-2-yl)-3-[4-methyl-3-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]phenyl]urea?
The InChIKey is TYAUOBCQPOKAOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H45N7O3S.C32H40N6O4S.C30H38N6O3S.C29H36N6O3S.C29H35N5O4S.C28H33N5O4S.C27H34N4O2S.C25H30N4O3S/c1-21-9-11-23(17-25(21)22-10-12-28(36-19-22)40-15-13-24(20-40)39(7)8)37-32(44)38-29-26(18-27(45-29)33(2,3)4)30(42)41-16-14-35-31(43)34(41,5)6;1-20-7-8-21(17-23(20)24-10-9-22(19-34-24)37-13-15-42-16-14-37)35-30(41)36-25-18-26(31(2,3)4)43-27(25)28(39)38-12-11-33-29(40)32(38,5)6;1-18-9-11-20(15-21(18)19-10-12-24(32-17-19)35(7)8)33-28(39)34-25-22(16-23(40-25)29(2,3)4)26(37)36-14-13-31-27(38)30(36,5)6;1-17-7-9-19(13-21(17)18-8-10-20(15-30)32-16-18)33-27(38)34-24-22(14-23(39-24)28(2,3)4)25(36)35-12-11-31-26(37)29(35,5)6;1-17-8-10-19(14-20(17)18-9-11-23(38-7)31-16-18)32-27(37)33-24-21(15-22(39-24)28(2,3)4)25(35)34-13-12-30-26(36)29(34,5)6;1-17-10-11-18(15-19(17)21-9-7-8-13-33(21)37)30-26(36)31-23-20(16-22(38-23)27(2,3)4)24(34)32-14-12-29-25(35)28(32,5)6;1-19-5-7-22(29-26(32)30-25-10-9-24(34-25)27(2,3)4)17-23(19)20-6-8-21(28-18-20)11-12-31-13-15-33-16-14-31;1-8-16-13-17(10-9-15(16)2)27-23(32)28-20-18(14-19(33-20)24(3,4)5)21(30)29-12-11-26-22(31)25(29,6)7/h9-12,17-19,24H,13-16,20H2,1-8H3,(H,35,43)(H2,37,38,44);7-10,17-19H,11-16H2,1-6H3,(H,33,40)(H2,35,36,41);9-12,15-17H,13-14H2,1-8H3,(H,31,38)(H2,33,34,39);7-10,13-14,16H,11-12,15,30H2,1-6H3,(H,31,37)(H2,33,34,38);8-11,14-16H,12-13H2,1-7H3,(H,30,36)(H2,32,33,37);7-11,13,15-16H,12,14H2,1-6H3,(H3-,29,30,31,34,35,36,37);5-10,17-18H,11-16H2,1-4H3,(H2,29,30,32);1,9-10,13-14H,11-12H2,2-7H3,(H,26,31)(H2,27,28,32)/p+1.
What are the key properties of 1-[3-[6-(aminomethyl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(dimethylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(3-ethynyl-4-methylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(1-hydroxypyridin-1-ium-2-yl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;1-(5-tert-butylthiophen-2-yl)-3-[4-methyl-3-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]phenyl]urea?
1-[3-[6-(aminomethyl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(dimethylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(3-ethynyl-4-methylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(1-hydroxypyridin-1-ium-2-yl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;1-(5-tert-butylthiophen-2-yl)-3-[4-methyl-3-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]phenyl]urea has a molecular weight of 4379.72 g/mol, XLogP of 41.37, 39 rotatable bonds, 25 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(aminomethyl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(dimethylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(3-ethynyl-4-methylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(1-hydroxypyridin-1-ium-2-yl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;1-(5-tert-butylthiophen-2-yl)-3-[4-methyl-3-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]phenyl]urea is sourced from PubChem (CID 157441334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).