1-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate

C73H94F6N20O4 — CID 161073749

IUPAC1-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate
SMILESCCc1cc(-c2cc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(N)CC3)nc12.CCc1cc(-c2cc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C39H51F3N10O3.C34H43F3N10O/c1-7-24-18-26(19-27-22-43-35(48-34(24)27)44-28-10-12-29(13-11-28)46-37(54)55-38(2,3)4)32-21-33(49-51(32)6)47-36(53)45-30-9-8-25(31(20-30)39(40,41)42)23-52-16-14-50(5)15-17-52;1-4-21-15-23(16-24-19-39-32(43-31(21)24)40-26-9-6-25(38)7-10-26)29-18-30(44-46(29)3)42-33(48)41-27-8-5-22(28(17-27)34(35,36)37)20-47-13-11-45(2)12-14-47/h8-9,18-22,28-29H,7,10-17,23H2,1-6H3,(H,46,54)(H,43,44,48)(H2,45,47,49,53);5,8,15-19,25-26H,4,6-7,9-14,20,38H2,1-3H3,(H,39,40,43)(H2,41,42,44,48)
InChIKeyUEZLYQKVIHFSSR-UHFFFAOYSA-N
MW1429.68 g/mol
LogP12.94
Rot. Bonds17

About 1-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate

1-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 161073749) has the molecular formula C73H94F6N20O4 and a molecular weight of 1429.68 g/mol. Its IUPAC name is 1-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Name1-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate
PubChem CID161073749
Molecular FormulaC73H94F6N20O4
Molecular Weight1429.68 g/mol
Exact Mass1428.77
IUPAC Name1-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate
SMILESCCc1cc(-c2cc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(N)CC3)nc12.CCc1cc(-c2cc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C39H51F3N10O3.C34H43F3N10O/c1-7-24-18-26(19-27-22-43-35(48-34(24)27)44-28-10-12-29(13-11-28)46-37(54)55-38(2,3)4)32-21-33(49-51(32)6)47-36(53)45-30-9-8-25(31(20-30)39(40,41)42)23-52-16-14-50(5)15-17-52;1-4-21-15-23(16-24-19-39-32(43-31(21)24)40-26-9-6-25(38)7-10-26)29-18-30(44-46(29)3)42-33(48)41-27-8-5-22(28(17-27)34(35,36)37)20-47-13-11-45(2)12-14-47/h8-9,18-22,28-29H,7,10-17,23H2,1-6H3,(H,46,54)(H,43,44,48)(H2,45,47,49,53);5,8,15-19,25-26H,4,6-7,9-14,20,38H2,1-3H3,(H,39,40,43)(H2,41,42,44,48)
InChIKeyUEZLYQKVIHFSSR-UHFFFAOYSA-N
XLogP12.94
TPSA270.83 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001429.68
LogP ≤ 512.94
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Analyze 1-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate with MolForge

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Related Compounds

1-(3-Tert-butyl-1-phenylpyrazol-5-yl)-3-[4-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]quinazolin-6-yl]phenyl]urea
CID 156038275
Tert-butyl 4-[4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 57406224
tert-butyl 1-((4-(1-(3-fluorobenzyl)-1H-indazol-5-ylamino)quinazolin-5-yl)methyl)piperidin-4-ylcarbamate
CID 58711715
tert-butyl 4-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2-methylpiperazine-1-carboxylate
CID 70921025
tert-butyl 4-[3-fluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate
CID 70969048
ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(2-morpholin-4-ylethyl)tetrazol-5-yl]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 86611858
tert-butyl (S)-1-((R)-1-(3-(7-(1,3-dimethyl-1H-pyrazol-5-yl)-8-methylquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2,2,2-trifluoroethyl)pyrrolidin-3-ylcarbamate
CID 86707522
Tert-butyl 4-[2-fluoro-4-(3-quinolin-5-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate
CID 117620520
Tert-butyl 4-[[6-[2-(4-aminophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoylamino]piperidine-1-carboxylate
CID 123910998
1-[5-(2-Aminoquinazolin-6-yl)-1-methyl-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 130386726
1-[5-(4-Aminoquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 130386737
1-[5-(2-Aminoquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 130386781

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of 1-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate (CID 161073749) is 1-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for 1-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for 1-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate is CCc1cc(-c2cc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(N)CC3)nc12.CCc1cc(-c2cc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12.
What is the InChIKey of 1-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is UEZLYQKVIHFSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51F3N10O3.C34H43F3N10O/c1-7-24-18-26(19-27-22-43-35(48-34(24)27)44-28-10-12-29(13-11-28)46-37(54)55-38(2,3)4)32-21-33(49-51(32)6)47-36(53)45-30-9-8-25(31(20-30)39(40,41)42)23-52-16-14-50(5)15-17-52;1-4-21-15-23(16-24-19-39-32(43-31(21)24)40-26-9-6-25(38)7-10-26)29-18-30(44-46(29)3)42-33(48)41-27-8-5-22(28(17-27)34(35,36)37)20-47-13-11-45(2)12-14-47/h8-9,18-22,28-29H,7,10-17,23H2,1-6H3,(H,46,54)(H,43,44,48)(H2,45,47,49,53);5,8,15-19,25-26H,4,6-7,9-14,20,38H2,1-3H3,(H,39,40,43)(H2,41,42,44,48).
What are the key properties of 1-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate?
1-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 1429.68 g/mol, XLogP of 12.94, 17 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 161073749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).