tert-butyl 3-[[2-(5-amino-2-methylanilino)-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[(2-chloro-5-methylpyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 5-methyl-3-[[5-methyl-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-chloro-4-isocyanato-2-methylbenzene;2-chloro-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]urea;2,4-dichloro-5-methylpyrimidine;methanol;2-methyl-5-nitroaniline;5-methyl-1H-pyrazol-3-amine;hydrochloride

C174H216Cl8F6N48O30 — CID 157183461

IUPACtert-butyl 3-[[2-(5-amino-2-methylanilino)-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[(2-chloro-5-methylpyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 5-methyl-3-[[5-methyl-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-chloro-4-isocyanato-2-methylbenzene;2-chloro-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]urea;2,4-dichloro-5-methylpyrimidine;methanol;2-methyl-5-nitroaniline;5-methyl-1H-pyrazol-3-amine;hydrochloride
SMILESCC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CO.CO.Cc1cc(N)n[nH]1.Cc1cc(N=C=O)ccc1Cl.Cc1cc(Nc2nc(Cl)ncc2C)n[nH]1.Cc1cc(Nc2nc(Nc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncc2C)n[nH]1.Cc1ccc(N)cc1Nc1ncc(C)c(N(C(=O)OC(C)(C)C)c2cc(C)n(C(=O)OC(C)(C)C)n2)n1.Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1ncc(C)c(N(C(=O)OC(C)(C)C)c2cc(C)n(C(=O)OC(C)(C)C)n2)n1.Cc1ccc([N+](=O)[O-])cc1N.Cc1ccc([N+](=O)[O-])cc1Nc1ncc(C)c(N(C(=O)OC(C)(C)C)c2cc(C)n(C(=O)OC(C)(C)C)n2)n1.Cc1cnc(Cl)nc1Cl.Cc1cnc(Cl)nc1N(C(=O)OC(C)(C)C)c1cc(C)n(C(=O)OC(C)(C)C)n1.Cl
InChIInChI=1S/C34H38ClF3N8O5.C26H33N7O6.C26H35N7O4.C24H22ClF3N8O.C19H26ClN5O4.C10H18O5.C9H10ClN5.C8H6ClNO.C7H8N2O2.C5H4Cl2N2.C4H7N3.2CH4O.ClH/c1-18-10-11-22(41-29(47)40-21-12-13-24(35)23(15-21)34(36,37)38)16-25(18)42-28-39-17-19(2)27(43-28)45(30(48)50-32(4,5)6)26-14-20(3)46(44-26)31(49)51-33(7,8)9;1-15-10-11-18(33(36)37)13-19(15)28-22-27-14-16(2)21(29-22)31(23(34)38-25(4,5)6)20-12-17(3)32(30-20)24(35)39-26(7,8)9;1-15-10-11-18(27)13-19(15)29-22-28-14-16(2)21(30-22)32(23(34)36-25(4,5)6)20-12-17(3)33(31-20)24(35)37-26(7,8)9;1-12-4-5-16(31-23(37)30-15-6-7-18(25)17(9-15)24(26,27)28)10-19(12)32-22-29-11-13(2)21(34-22)33-20-8-14(3)35-36-20;1-11-10-21-15(20)22-14(11)24(16(26)28-18(3,4)5)13-9-12(2)25(23-13)17(27)29-19(6,7)8;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-5-4-11-9(10)13-8(5)12-7-3-6(2)14-15-7;1-6-4-7(10-5-11)2-3-8(6)9;1-5-2-3-6(9(10)11)4-7(5)8;1-3-2-8-5(7)9-4(3)6;1-3-2-4(5)7-6-3;2*1-2;/h10-17H,1-9H3,(H,39,42,43)(H2,40,41,47);10-14H,1-9H3,(H,27,28,29);10-14H,27H2,1-9H3,(H,28,29,30);4-11H,1-3H3,(H2,30,31,37)(H3,29,32,33,34,35,36);9-10H,1-8H3;1-6H3;3-4H,1-2H3,(H2,11,12,13,14,15);2-4H,1H3;2-4H,8H2,1H3;2H,1H3;2H,1H3,(H3,5,6,7);2*2H,1H3;1H
InChIKeyJQMDIPBQAXRKTL-UHFFFAOYSA-N
MW3857.56 g/mol
LogP44.35
Rot. Bonds27

About tert-butyl 3-[[2-(5-amino-2-methylanilino)-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[(2-chloro-5-methylpyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 5-methyl-3-[[5-methyl-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-chloro-4-isocyanato-2-methylbenzene;2-chloro-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]urea;2,4-dichloro-5-methylpyrimidine;methanol;2-methyl-5-nitroaniline;5-methyl-1H-pyrazol-3-amine;hydrochloride

tert-butyl 3-[[2-(5-amino-2-methylanilino)-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[(2-chloro-5-methylpyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 5-methyl-3-[[5-methyl-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-chloro-4-isocyanato-2-methylbenzene;2-chloro-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]urea;2,4-dichloro-5-methylpyrimidine;methanol;2-methyl-5-nitroaniline;5-methyl-1H-pyrazol-3-amine;hydrochloride (PubChem CID 157183461) has the molecular formula C174H216Cl8F6N48O30 and a molecular weight of 3857.56 g/mol. Its IUPAC name is tert-butyl 3-[[2-(5-amino-2-methylanilino)-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[(2-chloro-5-methylpyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 5-methyl-3-[[5-methyl-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-chloro-4-isocyanato-2-methylbenzene;2-chloro-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]urea;2,4-dichloro-5-methylpyrimidine;methanol;2-methyl-5-nitroaniline;5-methyl-1H-pyrazol-3-amine;hydrochloride.

Molecular Properties

Compound Nametert-butyl 3-[[2-(5-amino-2-methylanilino)-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[(2-chloro-5-methylpyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 5-methyl-3-[[5-methyl-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-chloro-4-isocyanato-2-methylbenzene;2-chloro-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]urea;2,4-dichloro-5-methylpyrimidine;methanol;2-methyl-5-nitroaniline;5-methyl-1H-pyrazol-3-amine;hydrochloride
PubChem CID157183461
Molecular FormulaC174H216Cl8F6N48O30
Molecular Weight3857.56 g/mol
Exact Mass3851.43
IUPAC Nametert-butyl 3-[[2-(5-amino-2-methylanilino)-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[(2-chloro-5-methylpyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 5-methyl-3-[[5-methyl-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-chloro-4-isocyanato-2-methylbenzene;2-chloro-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]urea;2,4-dichloro-5-methylpyrimidine;methanol;2-methyl-5-nitroaniline;5-methyl-1H-pyrazol-3-amine;hydrochloride
SMILESCC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CO.CO.Cc1cc(N)n[nH]1.Cc1cc(N=C=O)ccc1Cl.Cc1cc(Nc2nc(Cl)ncc2C)n[nH]1.Cc1cc(Nc2nc(Nc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncc2C)n[nH]1.Cc1ccc(N)cc1Nc1ncc(C)c(N(C(=O)OC(C)(C)C)c2cc(C)n(C(=O)OC(C)(C)C)n2)n1.Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1ncc(C)c(N(C(=O)OC(C)(C)C)c2cc(C)n(C(=O)OC(C)(C)C)n2)n1.Cc1ccc([N+](=O)[O-])cc1N.Cc1ccc([N+](=O)[O-])cc1Nc1ncc(C)c(N(C(=O)OC(C)(C)C)c2cc(C)n(C(=O)OC(C)(C)C)n2)n1.Cc1cnc(Cl)nc1Cl.Cc1cnc(Cl)nc1N(C(=O)OC(C)(C)C)c1cc(C)n(C(=O)OC(C)(C)C)n1.Cl
InChIInChI=1S/C34H38ClF3N8O5.C26H33N7O6.C26H35N7O4.C24H22ClF3N8O.C19H26ClN5O4.C10H18O5.C9H10ClN5.C8H6ClNO.C7H8N2O2.C5H4Cl2N2.C4H7N3.2CH4O.ClH/c1-18-10-11-22(41-29(47)40-21-12-13-24(35)23(15-21)34(36,37)38)16-25(18)42-28-39-17-19(2)27(43-28)45(30(48)50-32(4,5)6)26-14-20(3)46(44-26)31(49)51-33(7,8)9;1-15-10-11-18(33(36)37)13-19(15)28-22-27-14-16(2)21(29-22)31(23(34)38-25(4,5)6)20-12-17(3)32(30-20)24(35)39-26(7,8)9;1-15-10-11-18(27)13-19(15)29-22-28-14-16(2)21(30-22)32(23(34)36-25(4,5)6)20-12-17(3)33(31-20)24(35)37-26(7,8)9;1-12-4-5-16(31-23(37)30-15-6-7-18(25)17(9-15)24(26,27)28)10-19(12)32-22-29-11-13(2)21(34-22)33-20-8-14(3)35-36-20;1-11-10-21-15(20)22-14(11)24(16(26)28-18(3,4)5)13-9-12(2)25(23-13)17(27)29-19(6,7)8;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-5-4-11-9(10)13-8(5)12-7-3-6(2)14-15-7;1-6-4-7(10-5-11)2-3-8(6)9;1-5-2-3-6(9(10)11)4-7(5)8;1-3-2-8-5(7)9-4(3)6;1-3-2-4(5)7-6-3;2*1-2;/h10-17H,1-9H3,(H,39,42,43)(H2,40,41,47);10-14H,1-9H3,(H,27,28,29);10-14H,27H2,1-9H3,(H,28,29,30);4-11H,1-3H3,(H2,30,31,37)(H3,29,32,33,34,35,36);9-10H,1-8H3;1-6H3;3-4H,1-2H3,(H2,11,12,13,14,15);2-4H,1H3;2-4H,8H2,1H3;2H,1H3;2H,1H3,(H3,5,6,7);2*2H,1H3;1H
InChIKeyJQMDIPBQAXRKTL-UHFFFAOYSA-N
XLogP44.35
TPSA1011.64 Ų
H-Bond Donors18
H-Bond Acceptors65
Rotatable Bonds27
Heavy Atoms266
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003857.56
LogP ≤ 544.35
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1065

Analyze tert-butyl 3-[[2-(5-amino-2-methylanilino)-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[(2-chloro-5-methylpyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 5-methyl-3-[[5-methyl-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-chloro-4-isocyanato-2-methylbenzene;2-chloro-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]urea;2,4-dichloro-5-methylpyrimidine;methanol;2-methyl-5-nitroaniline;5-methyl-1H-pyrazol-3-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(5-amino-2-methylanilino)-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[(2-chloro-5-methylpyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 5-methyl-3-[[5-methyl-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-chloro-4-isocyanato-2-methylbenzene;2-chloro-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]urea;2,4-dichloro-5-methylpyrimidine;methanol;2-methyl-5-nitroaniline;5-methyl-1H-pyrazol-3-amine;hydrochloride?
The IUPAC name of tert-butyl 3-[[2-(5-amino-2-methylanilino)-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[(2-chloro-5-methylpyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 5-methyl-3-[[5-methyl-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-chloro-4-isocyanato-2-methylbenzene;2-chloro-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]urea;2,4-dichloro-5-methylpyrimidine;methanol;2-methyl-5-nitroaniline;5-methyl-1H-pyrazol-3-amine;hydrochloride (CID 157183461) is tert-butyl 3-[[2-(5-amino-2-methylanilino)-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[(2-chloro-5-methylpyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 5-methyl-3-[[5-methyl-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-chloro-4-isocyanato-2-methylbenzene;2-chloro-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]urea;2,4-dichloro-5-methylpyrimidine;methanol;2-methyl-5-nitroaniline;5-methyl-1H-pyrazol-3-amine;hydrochloride.
What is the SMILES notation for tert-butyl 3-[[2-(5-amino-2-methylanilino)-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[(2-chloro-5-methylpyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 5-methyl-3-[[5-methyl-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-chloro-4-isocyanato-2-methylbenzene;2-chloro-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]urea;2,4-dichloro-5-methylpyrimidine;methanol;2-methyl-5-nitroaniline;5-methyl-1H-pyrazol-3-amine;hydrochloride?
The canonical SMILES for tert-butyl 3-[[2-(5-amino-2-methylanilino)-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[(2-chloro-5-methylpyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 5-methyl-3-[[5-methyl-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-chloro-4-isocyanato-2-methylbenzene;2-chloro-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]urea;2,4-dichloro-5-methylpyrimidine;methanol;2-methyl-5-nitroaniline;5-methyl-1H-pyrazol-3-amine;hydrochloride is CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CO.CO.Cc1cc(N)n[nH]1.Cc1cc(N=C=O)ccc1Cl.Cc1cc(Nc2nc(Cl)ncc2C)n[nH]1.Cc1cc(Nc2nc(Nc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncc2C)n[nH]1.Cc1ccc(N)cc1Nc1ncc(C)c(N(C(=O)OC(C)(C)C)c2cc(C)n(C(=O)OC(C)(C)C)n2)n1.Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1ncc(C)c(N(C(=O)OC(C)(C)C)c2cc(C)n(C(=O)OC(C)(C)C)n2)n1.Cc1ccc([N+](=O)[O-])cc1N.Cc1ccc([N+](=O)[O-])cc1Nc1ncc(C)c(N(C(=O)OC(C)(C)C)c2cc(C)n(C(=O)OC(C)(C)C)n2)n1.Cc1cnc(Cl)nc1Cl.Cc1cnc(Cl)nc1N(C(=O)OC(C)(C)C)c1cc(C)n(C(=O)OC(C)(C)C)n1.Cl.
What is the InChIKey of tert-butyl 3-[[2-(5-amino-2-methylanilino)-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[(2-chloro-5-methylpyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 5-methyl-3-[[5-methyl-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-chloro-4-isocyanato-2-methylbenzene;2-chloro-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]urea;2,4-dichloro-5-methylpyrimidine;methanol;2-methyl-5-nitroaniline;5-methyl-1H-pyrazol-3-amine;hydrochloride?
The InChIKey is JQMDIPBQAXRKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClF3N8O5.C26H33N7O6.C26H35N7O4.C24H22ClF3N8O.C19H26ClN5O4.C10H18O5.C9H10ClN5.C8H6ClNO.C7H8N2O2.C5H4Cl2N2.C4H7N3.2CH4O.ClH/c1-18-10-11-22(41-29(47)40-21-12-13-24(35)23(15-21)34(36,37)38)16-25(18)42-28-39-17-19(2)27(43-28)45(30(48)50-32(4,5)6)26-14-20(3)46(44-26)31(49)51-33(7,8)9;1-15-10-11-18(33(36)37)13-19(15)28-22-27-14-16(2)21(29-22)31(23(34)38-25(4,5)6)20-12-17(3)32(30-20)24(35)39-26(7,8)9;1-15-10-11-18(27)13-19(15)29-22-28-14-16(2)21(30-22)32(23(34)36-25(4,5)6)20-12-17(3)33(31-20)24(35)37-26(7,8)9;1-12-4-5-16(31-23(37)30-15-6-7-18(25)17(9-15)24(26,27)28)10-19(12)32-22-29-11-13(2)21(34-22)33-20-8-14(3)35-36-20;1-11-10-21-15(20)22-14(11)24(16(26)28-18(3,4)5)13-9-12(2)25(23-13)17(27)29-19(6,7)8;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-5-4-11-9(10)13-8(5)12-7-3-6(2)14-15-7;1-6-4-7(10-5-11)2-3-8(6)9;1-5-2-3-6(9(10)11)4-7(5)8;1-3-2-8-5(7)9-4(3)6;1-3-2-4(5)7-6-3;2*1-2;/h10-17H,1-9H3,(H,39,42,43)(H2,40,41,47);10-14H,1-9H3,(H,27,28,29);10-14H,27H2,1-9H3,(H,28,29,30);4-11H,1-3H3,(H2,30,31,37)(H3,29,32,33,34,35,36);9-10H,1-8H3;1-6H3;3-4H,1-2H3,(H2,11,12,13,14,15);2-4H,1H3;2-4H,8H2,1H3;2H,1H3;2H,1H3,(H3,5,6,7);2*2H,1H3;1H.
What are the key properties of tert-butyl 3-[[2-(5-amino-2-methylanilino)-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[(2-chloro-5-methylpyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 5-methyl-3-[[5-methyl-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-chloro-4-isocyanato-2-methylbenzene;2-chloro-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]urea;2,4-dichloro-5-methylpyrimidine;methanol;2-methyl-5-nitroaniline;5-methyl-1H-pyrazol-3-amine;hydrochloride?
tert-butyl 3-[[2-(5-amino-2-methylanilino)-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[(2-chloro-5-methylpyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 5-methyl-3-[[5-methyl-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-chloro-4-isocyanato-2-methylbenzene;2-chloro-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]urea;2,4-dichloro-5-methylpyrimidine;methanol;2-methyl-5-nitroaniline;5-methyl-1H-pyrazol-3-amine;hydrochloride has a molecular weight of 3857.56 g/mol, XLogP of 44.35, 27 rotatable bonds, 18 hydrogen bond donors, and 65 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-(5-amino-2-methylanilino)-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[(2-chloro-5-methylpyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 5-methyl-3-[[5-methyl-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-chloro-4-isocyanato-2-methylbenzene;2-chloro-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]urea;2,4-dichloro-5-methylpyrimidine;methanol;2-methyl-5-nitroaniline;5-methyl-1H-pyrazol-3-amine;hydrochloride is sourced from PubChem (CID 157183461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).