tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl 4-(5-amino-1-propan-2-ylpyrazol-3-yl)piperidine-1-carboxylate;tert-butyl 4-(2-isocyanoacetyl)piperidine-1-carboxylate;tert-butyl 4-[5-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(2-methoxyphenyl)quinazolin-2-amine;propan-2-yldiazene;2,2,2-trifluoroacetic acid;hydrochloride

C104H148ClF3N20O14 — CID 159829585

IUPACtert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl 4-(5-amino-1-propan-2-ylpyrazol-3-yl)piperidine-1-carboxylate;tert-butyl 4-(2-isocyanoacetyl)piperidine-1-carboxylate;tert-butyl 4-[5-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(2-methoxyphenyl)quinazolin-2-amine;propan-2-yldiazene;2,2,2-trifluoroacetic acid;hydrochloride
SMILESCC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.CC(C)n1nc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1N.COc1ccccc1-c1cccc2cnc(Nc3cc(C4CCCCC4)nn3C(C)C)nc12.COc1ccccc1-c1cccc2cnc(Nc3cc(C4CCN(C(=O)OC(C)(C)C)CC4)nn3C(C)C)nc12.Cl.O=C(O)C(F)(F)F.[C-]#[N+]CC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.[H]/N=N/C(C)C
InChIInChI=1S/C31H38N6O3.C27H31N5O.C16H28N4O2.C13H20N2O3.C12H21NO3.C3H8N2.C2HF3O2.ClH/c1-20(2)37-27(18-25(35-37)21-14-16-36(17-15-21)30(38)40-31(3,4)5)33-29-32-19-22-10-9-12-24(28(22)34-29)23-11-7-8-13-26(23)39-6;1-18(2)32-25(16-23(31-32)19-10-5-4-6-11-19)29-27-28-17-20-12-9-14-22(26(20)30-27)21-13-7-8-15-24(21)33-3;1-11(2)20-14(17)10-13(18-20)12-6-8-19(9-7-12)15(21)22-16(3,4)5;1-13(2,3)18-12(17)15-7-5-10(6-8-15)11(16)9-14-4;1-9(14)10-5-7-13(8-6-10)11(15)16-12(2,3)4;1-3(2)5-4;3-2(4,5)1(6)7;/h7-13,18-21H,14-17H2,1-6H3,(H,32,33,34);7-9,12-19H,4-6,10-11H2,1-3H3,(H,28,29,30);10-12H,6-9,17H2,1-5H3;10H,5-9H2,1-3H3;10H,5-8H2,1-4H3;3-4H,1-2H3;(H,6,7);1H/b;;;;;5-4+;;
InChIKeyXPONJBGNSJFHBZ-ULIVJQQUSA-N
MW1994.90 g/mol
LogP23.80
Rot. Bonds18

About tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl 4-(5-amino-1-propan-2-ylpyrazol-3-yl)piperidine-1-carboxylate;tert-butyl 4-(2-isocyanoacetyl)piperidine-1-carboxylate;tert-butyl 4-[5-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(2-methoxyphenyl)quinazolin-2-amine;propan-2-yldiazene;2,2,2-trifluoroacetic acid;hydrochloride

tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl 4-(5-amino-1-propan-2-ylpyrazol-3-yl)piperidine-1-carboxylate;tert-butyl 4-(2-isocyanoacetyl)piperidine-1-carboxylate;tert-butyl 4-[5-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(2-methoxyphenyl)quinazolin-2-amine;propan-2-yldiazene;2,2,2-trifluoroacetic acid;hydrochloride (PubChem CID 159829585) has the molecular formula C104H148ClF3N20O14 and a molecular weight of 1994.90 g/mol. Its IUPAC name is tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl 4-(5-amino-1-propan-2-ylpyrazol-3-yl)piperidine-1-carboxylate;tert-butyl 4-(2-isocyanoacetyl)piperidine-1-carboxylate;tert-butyl 4-[5-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(2-methoxyphenyl)quinazolin-2-amine;propan-2-yldiazene;2,2,2-trifluoroacetic acid;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl 4-(5-amino-1-propan-2-ylpyrazol-3-yl)piperidine-1-carboxylate;tert-butyl 4-(2-isocyanoacetyl)piperidine-1-carboxylate;tert-butyl 4-[5-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(2-methoxyphenyl)quinazolin-2-amine;propan-2-yldiazene;2,2,2-trifluoroacetic acid;hydrochloride
PubChem CID159829585
Molecular FormulaC104H148ClF3N20O14
Molecular Weight1994.90 g/mol
Exact Mass1993.11
IUPAC Nametert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl 4-(5-amino-1-propan-2-ylpyrazol-3-yl)piperidine-1-carboxylate;tert-butyl 4-(2-isocyanoacetyl)piperidine-1-carboxylate;tert-butyl 4-[5-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(2-methoxyphenyl)quinazolin-2-amine;propan-2-yldiazene;2,2,2-trifluoroacetic acid;hydrochloride
SMILESCC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.CC(C)n1nc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1N.COc1ccccc1-c1cccc2cnc(Nc3cc(C4CCCCC4)nn3C(C)C)nc12.COc1ccccc1-c1cccc2cnc(Nc3cc(C4CCN(C(=O)OC(C)(C)C)CC4)nn3C(C)C)nc12.Cl.O=C(O)C(F)(F)F.[C-]#[N+]CC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.[H]/N=N/C(C)C
InChIInChI=1S/C31H38N6O3.C27H31N5O.C16H28N4O2.C13H20N2O3.C12H21NO3.C3H8N2.C2HF3O2.ClH/c1-20(2)37-27(18-25(35-37)21-14-16-36(17-15-21)30(38)40-31(3,4)5)33-29-32-19-22-10-9-12-24(28(22)34-29)23-11-7-8-13-26(23)39-6;1-18(2)32-25(16-23(31-32)19-10-5-4-6-11-19)29-27-28-17-20-12-9-14-22(26(20)30-27)21-13-7-8-15-24(21)33-3;1-11(2)20-14(17)10-13(18-20)12-6-8-19(9-7-12)15(21)22-16(3,4)5;1-13(2,3)18-12(17)15-7-5-10(6-8-15)11(16)9-14-4;1-9(14)10-5-7-13(8-6-10)11(15)16-12(2,3)4;1-3(2)5-4;3-2(4,5)1(6)7;/h7-13,18-21H,14-17H2,1-6H3,(H,32,33,34);7-9,12-19H,4-6,10-11H2,1-3H3,(H,28,29,30);10-12H,6-9,17H2,1-5H3;10H,5-9H2,1-3H3;10H,5-8H2,1-4H3;3-4H,1-2H3;(H,6,7);1H/b;;;;;5-4+;;
InChIKeyXPONJBGNSJFHBZ-ULIVJQQUSA-N
XLogP23.80
TPSA403.73 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds18
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001994.90
LogP ≤ 523.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl 4-(5-amino-1-propan-2-ylpyrazol-3-yl)piperidine-1-carboxylate;tert-butyl 4-(2-isocyanoacetyl)piperidine-1-carboxylate;tert-butyl 4-[5-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(2-methoxyphenyl)quinazolin-2-amine;propan-2-yldiazene;2,2,2-trifluoroacetic acid;hydrochloride with MolForge

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Related Compounds

Tert-butyl 4-[5-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate
CID 122648748
Tert-butyl 4-[5-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate
CID 134302671
tert-butyl 4-[5-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;2-chloro-6-fluoro-8-(2-methoxyphenyl)quinazoline;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-6-fluoro-8-(2-methoxyphenyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid
CID 157592719
lithium;N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide;benzoic acid;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)-8-ethylquinazolin-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-[8-ethyl-6-[3-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]quinazolin-2-yl]carbamate;2-diazo-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanone;2-methoxy-5-(trifluoromethyl)benzoic acid;2-[2-methoxy-5-(trifluoromethyl)phenyl]acetic acid;methyl 2-[2-methoxy-5-(trifluoromethyl)phenyl]acetate;silver;hydroxide
CID 158532285
lithium;N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)-8-ethylquinazolin-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-[8-ethyl-6-[1-methyl-3-[[2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;methyl 2-[4-hydroxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetate;pentan-1-ol;2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetic acid;hydroxide;hydrate
CID 158821084
tert-butyl 4-[5-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;2-chloro-8-(4-fluoro-2-methoxyphenyl)quinazoline;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(4-fluoro-2-methoxyphenyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid
CID 159889452
2-(dimethylamino)-N-[1-[6-[4-[2-[6-fluoro-3-[4-fluoro-2-methoxy-3-[4-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]-2-methoxyphenyl]pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-3-yl]acetamide
CID 171517309
Tert-butyl 4-[5-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate
CID 122648851
Tert-butyl 4-[4-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 158900815
Tert-butyl 4-[4-[[8-(2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[8-(2-methoxyphenyl)pyrido[4,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 160317933

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl 4-(5-amino-1-propan-2-ylpyrazol-3-yl)piperidine-1-carboxylate;tert-butyl 4-(2-isocyanoacetyl)piperidine-1-carboxylate;tert-butyl 4-[5-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(2-methoxyphenyl)quinazolin-2-amine;propan-2-yldiazene;2,2,2-trifluoroacetic acid;hydrochloride?
The IUPAC name of tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl 4-(5-amino-1-propan-2-ylpyrazol-3-yl)piperidine-1-carboxylate;tert-butyl 4-(2-isocyanoacetyl)piperidine-1-carboxylate;tert-butyl 4-[5-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(2-methoxyphenyl)quinazolin-2-amine;propan-2-yldiazene;2,2,2-trifluoroacetic acid;hydrochloride (CID 159829585) is tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl 4-(5-amino-1-propan-2-ylpyrazol-3-yl)piperidine-1-carboxylate;tert-butyl 4-(2-isocyanoacetyl)piperidine-1-carboxylate;tert-butyl 4-[5-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(2-methoxyphenyl)quinazolin-2-amine;propan-2-yldiazene;2,2,2-trifluoroacetic acid;hydrochloride.
What is the SMILES notation for tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl 4-(5-amino-1-propan-2-ylpyrazol-3-yl)piperidine-1-carboxylate;tert-butyl 4-(2-isocyanoacetyl)piperidine-1-carboxylate;tert-butyl 4-[5-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(2-methoxyphenyl)quinazolin-2-amine;propan-2-yldiazene;2,2,2-trifluoroacetic acid;hydrochloride?
The canonical SMILES for tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl 4-(5-amino-1-propan-2-ylpyrazol-3-yl)piperidine-1-carboxylate;tert-butyl 4-(2-isocyanoacetyl)piperidine-1-carboxylate;tert-butyl 4-[5-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(2-methoxyphenyl)quinazolin-2-amine;propan-2-yldiazene;2,2,2-trifluoroacetic acid;hydrochloride is CC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.CC(C)n1nc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1N.COc1ccccc1-c1cccc2cnc(Nc3cc(C4CCCCC4)nn3C(C)C)nc12.COc1ccccc1-c1cccc2cnc(Nc3cc(C4CCN(C(=O)OC(C)(C)C)CC4)nn3C(C)C)nc12.Cl.O=C(O)C(F)(F)F.[C-]#[N+]CC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.[H]/N=N/C(C)C.
What is the InChIKey of tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl 4-(5-amino-1-propan-2-ylpyrazol-3-yl)piperidine-1-carboxylate;tert-butyl 4-(2-isocyanoacetyl)piperidine-1-carboxylate;tert-butyl 4-[5-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(2-methoxyphenyl)quinazolin-2-amine;propan-2-yldiazene;2,2,2-trifluoroacetic acid;hydrochloride?
The InChIKey is XPONJBGNSJFHBZ-ULIVJQQUSA-N. The full InChI is InChI=1S/C31H38N6O3.C27H31N5O.C16H28N4O2.C13H20N2O3.C12H21NO3.C3H8N2.C2HF3O2.ClH/c1-20(2)37-27(18-25(35-37)21-14-16-36(17-15-21)30(38)40-31(3,4)5)33-29-32-19-22-10-9-12-24(28(22)34-29)23-11-7-8-13-26(23)39-6;1-18(2)32-25(16-23(31-32)19-10-5-4-6-11-19)29-27-28-17-20-12-9-14-22(26(20)30-27)21-13-7-8-15-24(21)33-3;1-11(2)20-14(17)10-13(18-20)12-6-8-19(9-7-12)15(21)22-16(3,4)5;1-13(2,3)18-12(17)15-7-5-10(6-8-15)11(16)9-14-4;1-9(14)10-5-7-13(8-6-10)11(15)16-12(2,3)4;1-3(2)5-4;3-2(4,5)1(6)7;/h7-13,18-21H,14-17H2,1-6H3,(H,32,33,34);7-9,12-19H,4-6,10-11H2,1-3H3,(H,28,29,30);10-12H,6-9,17H2,1-5H3;10H,5-9H2,1-3H3;10H,5-8H2,1-4H3;3-4H,1-2H3;(H,6,7);1H/b;;;;;5-4+;;.
What are the key properties of tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl 4-(5-amino-1-propan-2-ylpyrazol-3-yl)piperidine-1-carboxylate;tert-butyl 4-(2-isocyanoacetyl)piperidine-1-carboxylate;tert-butyl 4-[5-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(2-methoxyphenyl)quinazolin-2-amine;propan-2-yldiazene;2,2,2-trifluoroacetic acid;hydrochloride?
tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl 4-(5-amino-1-propan-2-ylpyrazol-3-yl)piperidine-1-carboxylate;tert-butyl 4-(2-isocyanoacetyl)piperidine-1-carboxylate;tert-butyl 4-[5-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(2-methoxyphenyl)quinazolin-2-amine;propan-2-yldiazene;2,2,2-trifluoroacetic acid;hydrochloride has a molecular weight of 1994.90 g/mol, XLogP of 23.80, 18 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-acetylpiperidine-1-carboxylate;tert-butyl 4-(5-amino-1-propan-2-ylpyrazol-3-yl)piperidine-1-carboxylate;tert-butyl 4-(2-isocyanoacetyl)piperidine-1-carboxylate;tert-butyl 4-[5-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(2-methoxyphenyl)quinazolin-2-amine;propan-2-yldiazene;2,2,2-trifluoroacetic acid;hydrochloride is sourced from PubChem (CID 159829585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).