tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]-N-(2-methoxyethyl)carbamate;N-[5-[8-ethyl-2-[[4-(3-methoxypropyl)cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide

C70H85F6N13O6 — CID 161423629

IUPACtert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]-N-(2-methoxyethyl)carbamate;N-[5-[8-ethyl-2-[[4-(3-methoxypropyl)cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCc1cc(-c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(CCCOC)CC3)nc12.CCc1cc(-c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(N(CCOC)C(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C37H46F3N7O4.C33H39F3N6O2/c1-7-24-19-25(30-21-31(45-46(30)5)43-32(48)18-23-9-8-10-27(17-23)37(38,39)40)20-26-22-41-34(44-33(24)26)42-28-11-13-29(14-12-28)47(15-16-50-6)35(49)51-36(2,3)4;1-4-23-17-24(18-25-20-37-32(40-31(23)25)38-27-12-10-21(11-13-27)8-6-14-44-3)28-19-29(41-42(28)2)39-30(43)16-22-7-5-9-26(15-22)33(34,35)36/h8-10,17,19-22,28-29H,7,11-16,18H2,1-6H3,(H,41,42,44)(H,43,45,48);5,7,9,15,17-21,27H,4,6,8,10-14,16H2,1-3H3,(H,37,38,40)(H,39,41,43)
InChIKeyVXBICIMIXDSYKO-UHFFFAOYSA-N
MW1318.52 g/mol
LogP14.59
Rot. Bonds22

About tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]-N-(2-methoxyethyl)carbamate;N-[5-[8-ethyl-2-[[4-(3-methoxypropyl)cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide

tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]-N-(2-methoxyethyl)carbamate;N-[5-[8-ethyl-2-[[4-(3-methoxypropyl)cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 161423629) has the molecular formula C70H85F6N13O6 and a molecular weight of 1318.52 g/mol. Its IUPAC name is tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]-N-(2-methoxyethyl)carbamate;N-[5-[8-ethyl-2-[[4-(3-methoxypropyl)cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Nametert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]-N-(2-methoxyethyl)carbamate;N-[5-[8-ethyl-2-[[4-(3-methoxypropyl)cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID161423629
Molecular FormulaC70H85F6N13O6
Molecular Weight1318.52 g/mol
Exact Mass1317.66
IUPAC Nametert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]-N-(2-methoxyethyl)carbamate;N-[5-[8-ethyl-2-[[4-(3-methoxypropyl)cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCc1cc(-c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(CCCOC)CC3)nc12.CCc1cc(-c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(N(CCOC)C(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C37H46F3N7O4.C33H39F3N6O2/c1-7-24-19-25(30-21-31(45-46(30)5)43-32(48)18-23-9-8-10-27(17-23)37(38,39)40)20-26-22-41-34(44-33(24)26)42-28-11-13-29(14-12-28)47(15-16-50-6)35(49)51-36(2,3)4;1-4-23-17-24(18-25-20-37-32(40-31(23)25)38-27-12-10-21(11-13-27)8-6-14-44-3)28-19-29(41-42(28)2)39-30(43)16-22-7-5-9-26(15-22)33(34,35)36/h8-10,17,19-22,28-29H,7,11-16,18H2,1-6H3,(H,41,42,44)(H,43,45,48);5,7,9,15,17-21,27H,4,6,8,10-14,16H2,1-3H3,(H,37,38,40)(H,39,41,43)
InChIKeyVXBICIMIXDSYKO-UHFFFAOYSA-N
XLogP14.59
TPSA217.46 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001318.52
LogP ≤ 514.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]-N-(2-methoxyethyl)carbamate;N-[5-[8-ethyl-2-[[4-(3-methoxypropyl)cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide with MolForge

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Related Compounds

N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]propanamide
CID 137351877
N-[5-[8-ethyl-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 137351881
N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 137351933
N-[5-[8-ethyl-2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 137351938
[4-[Bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]benzo[h]quinazolin-2-yl]carbamic acid
CID 137351941
[2-[[4-[[6-[3-[[2-[2,5-Bis(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]carbamic acid
CID 137351943
[4-[[8-Ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]-(2-methoxyethyl)carbamic acid
CID 137352161
N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 137352422
N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 137352428
N-[5-[2-[(4-acetamidocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2,5-bis(trifluoromethyl)phenyl]acetamide
CID 137352430
N-[5-[2-[[4-[(2-aminoacetyl)amino]cyclohexyl]amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2,5-bis(trifluoromethyl)phenyl]acetamide
CID 137352440
[4-[Bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[8-ethyl-6-[1-methyl-3-[2-[3-(trifluoromethyl)phenyl]propanoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamic acid
CID 137352442

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]-N-(2-methoxyethyl)carbamate;N-[5-[8-ethyl-2-[[4-(3-methoxypropyl)cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]-N-(2-methoxyethyl)carbamate;N-[5-[8-ethyl-2-[[4-(3-methoxypropyl)cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 161423629) is tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]-N-(2-methoxyethyl)carbamate;N-[5-[8-ethyl-2-[[4-(3-methoxypropyl)cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]-N-(2-methoxyethyl)carbamate;N-[5-[8-ethyl-2-[[4-(3-methoxypropyl)cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]-N-(2-methoxyethyl)carbamate;N-[5-[8-ethyl-2-[[4-(3-methoxypropyl)cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide is CCc1cc(-c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(CCCOC)CC3)nc12.CCc1cc(-c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(N(CCOC)C(=O)OC(C)(C)C)CC3)nc12.
What is the InChIKey of tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]-N-(2-methoxyethyl)carbamate;N-[5-[8-ethyl-2-[[4-(3-methoxypropyl)cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is VXBICIMIXDSYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46F3N7O4.C33H39F3N6O2/c1-7-24-19-25(30-21-31(45-46(30)5)43-32(48)18-23-9-8-10-27(17-23)37(38,39)40)20-26-22-41-34(44-33(24)26)42-28-11-13-29(14-12-28)47(15-16-50-6)35(49)51-36(2,3)4;1-4-23-17-24(18-25-20-37-32(40-31(23)25)38-27-12-10-21(11-13-27)8-6-14-44-3)28-19-29(41-42(28)2)39-30(43)16-22-7-5-9-26(15-22)33(34,35)36/h8-10,17,19-22,28-29H,7,11-16,18H2,1-6H3,(H,41,42,44)(H,43,45,48);5,7,9,15,17-21,27H,4,6,8,10-14,16H2,1-3H3,(H,37,38,40)(H,39,41,43).
What are the key properties of tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]-N-(2-methoxyethyl)carbamate;N-[5-[8-ethyl-2-[[4-(3-methoxypropyl)cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?
tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]-N-(2-methoxyethyl)carbamate;N-[5-[8-ethyl-2-[[4-(3-methoxypropyl)cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 1318.52 g/mol, XLogP of 14.59, 22 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]-N-(2-methoxyethyl)carbamate;N-[5-[8-ethyl-2-[[4-(3-methoxypropyl)cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 161423629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).