N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)quinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;2-[3-(trifluoromethyl)phenyl]acetic acid

C111H134F9N21O16 — CID 159966661

IUPACN-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)quinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;2-[3-(trifluoromethyl)phenyl]acetic acid
SMILESCn1nc(N)cc1-c1ccc2nc(N(C(=O)OC(C)(C)C)C3CCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC3)ncc2c1.Cn1nc(NC(=O)Cc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(N(C(=O)OC(C)(C)C)C3CCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC3)ncc2c1.Cn1nc(NC(=O)Cc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NC3CCC(N)CC3)ncc2c1.O=C(O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C42H52F3N7O7.C33H47N7O6.C27H28F3N7O.C9H7F3O2/c1-39(2,3)57-36(54)51(29-15-17-30(18-16-29)52(37(55)58-40(4,5)6)38(56)59-41(7,8)9)35-46-24-27-22-26(14-19-31(27)47-35)32-23-33(49-50(32)10)48-34(53)21-25-12-11-13-28(20-25)42(43,44)45;1-31(2,3)44-28(41)39(27-35-19-21-17-20(11-16-24(21)36-27)25-18-26(34)37-38(25)10)22-12-14-23(15-13-22)40(29(42)45-32(4,5)6)30(43)46-33(7,8)9;1-37-23(14-24(36-37)35-25(38)12-16-3-2-4-19(11-16)27(28,29)30)17-5-10-22-18(13-17)15-32-26(34-22)33-21-8-6-20(31)7-9-21;10-9(11,12)7-3-1-2-6(4-7)5-8(13)14/h11-14,19-20,22-24,29-30H,15-18,21H2,1-10H3,(H,48,49,53);11,16-19,22-23H,12-15H2,1-10H3,(H2,34,37);2-5,10-11,13-15,20-21H,6-9,12,31H2,1H3,(H,32,33,34)(H,35,36,38);1-4H,5H2,(H,13,14)
InChIKeyOEAFJFHNAUBVMH-UHFFFAOYSA-N
MW2189.41 g/mol
LogP23.54
Rot. Bonds19

About N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)quinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;2-[3-(trifluoromethyl)phenyl]acetic acid

N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)quinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;2-[3-(trifluoromethyl)phenyl]acetic acid (PubChem CID 159966661) has the molecular formula C111H134F9N21O16 and a molecular weight of 2189.41 g/mol. Its IUPAC name is N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)quinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;2-[3-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound NameN-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)quinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;2-[3-(trifluoromethyl)phenyl]acetic acid
PubChem CID159966661
Molecular FormulaC111H134F9N21O16
Molecular Weight2189.41 g/mol
Exact Mass2188.02
IUPAC NameN-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)quinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;2-[3-(trifluoromethyl)phenyl]acetic acid
SMILESCn1nc(N)cc1-c1ccc2nc(N(C(=O)OC(C)(C)C)C3CCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC3)ncc2c1.Cn1nc(NC(=O)Cc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(N(C(=O)OC(C)(C)C)C3CCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC3)ncc2c1.Cn1nc(NC(=O)Cc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NC3CCC(N)CC3)ncc2c1.O=C(O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C42H52F3N7O7.C33H47N7O6.C27H28F3N7O.C9H7F3O2/c1-39(2,3)57-36(54)51(29-15-17-30(18-16-29)52(37(55)58-40(4,5)6)38(56)59-41(7,8)9)35-46-24-27-22-26(14-19-31(27)47-35)32-23-33(49-50(32)10)48-34(53)21-25-12-11-13-28(20-25)42(43,44)45;1-31(2,3)44-28(41)39(27-35-19-21-17-20(11-16-24(21)36-27)25-18-26(34)37-38(25)10)22-12-14-23(15-13-22)40(29(42)45-32(4,5)6)30(43)46-33(7,8)9;1-37-23(14-24(36-37)35-25(38)12-16-3-2-4-19(11-16)27(28,29)30)17-5-10-22-18(13-17)15-32-26(34-22)33-21-8-6-20(31)7-9-21;10-9(11,12)7-3-1-2-6(4-7)5-8(13)14/h11-14,19-20,22-24,29-30H,15-18,21H2,1-10H3,(H,48,49,53);11,16-19,22-23H,12-15H2,1-10H3,(H2,34,37);2-5,10-11,13-15,20-21H,6-9,12,31H2,1H3,(H,32,33,34)(H,35,36,38);1-4H,5H2,(H,13,14)
InChIKeyOEAFJFHNAUBVMH-UHFFFAOYSA-N
XLogP23.54
TPSA461.13 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds19
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002189.41
LogP ≤ 523.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)quinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;2-[3-(trifluoromethyl)phenyl]acetic acid with MolForge

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Related Compounds

[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
[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
[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
[4-[Bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[6-[3-[[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]carbamic acid
CID 137352445
[4-[Bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[8-ethyl-6-[1-methyl-3-[[2-[2-methyl-5-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamic acid
CID 137352537
[4-[Bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamic acid
CID 137352618
tert-butyl N-[4-[[8-ethyl-6-[2-methyl-5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-3-yl]quinazolin-2-yl]amino]cyclohexyl]-N-(2-methoxyethyl)carbamate
CID 139436685
tert-butyl N-[4-[[8-ethyl-6-[2-methyl-5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-3-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate
CID 139436686
tert-butyl N-[4-[[8-ethyl-6-[2-methyl-5-[[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-3-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate
CID 139484097
tert-butyl N-[4-[[6-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-2-methylpyrazol-3-yl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate
CID 142488784
tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate
CID 145746166
tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[3-[[2-(3-fluoro-5-methylphenyl)acetyl]amino]-1-methylpyrazol-5-yl]quinazolin-2-yl]carbamate
CID 145746191

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)quinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;2-[3-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)quinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;2-[3-(trifluoromethyl)phenyl]acetic acid (CID 159966661) is N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)quinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;2-[3-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)quinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;2-[3-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)quinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;2-[3-(trifluoromethyl)phenyl]acetic acid is Cn1nc(N)cc1-c1ccc2nc(N(C(=O)OC(C)(C)C)C3CCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC3)ncc2c1.Cn1nc(NC(=O)Cc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(N(C(=O)OC(C)(C)C)C3CCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC3)ncc2c1.Cn1nc(NC(=O)Cc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NC3CCC(N)CC3)ncc2c1.O=C(O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)quinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;2-[3-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is OEAFJFHNAUBVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52F3N7O7.C33H47N7O6.C27H28F3N7O.C9H7F3O2/c1-39(2,3)57-36(54)51(29-15-17-30(18-16-29)52(37(55)58-40(4,5)6)38(56)59-41(7,8)9)35-46-24-27-22-26(14-19-31(27)47-35)32-23-33(49-50(32)10)48-34(53)21-25-12-11-13-28(20-25)42(43,44)45;1-31(2,3)44-28(41)39(27-35-19-21-17-20(11-16-24(21)36-27)25-18-26(34)37-38(25)10)22-12-14-23(15-13-22)40(29(42)45-32(4,5)6)30(43)46-33(7,8)9;1-37-23(14-24(36-37)35-25(38)12-16-3-2-4-19(11-16)27(28,29)30)17-5-10-22-18(13-17)15-32-26(34-22)33-21-8-6-20(31)7-9-21;10-9(11,12)7-3-1-2-6(4-7)5-8(13)14/h11-14,19-20,22-24,29-30H,15-18,21H2,1-10H3,(H,48,49,53);11,16-19,22-23H,12-15H2,1-10H3,(H2,34,37);2-5,10-11,13-15,20-21H,6-9,12,31H2,1H3,(H,32,33,34)(H,35,36,38);1-4H,5H2,(H,13,14).
What are the key properties of N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)quinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;2-[3-(trifluoromethyl)phenyl]acetic acid?
N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)quinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;2-[3-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 2189.41 g/mol, XLogP of 23.54, 19 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)quinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;2-[3-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 159966661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).