tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-(2-fluoro-4-nitrophenyl)piperazine-1-carboxylate;2-chloro-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidine;N-(3-fluoro-4-piperazin-1-ylphenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-(3-fluoro-4-piperidin-1-ylphenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;methane;2,2,2-trifluoroacetic acid

C87H113ClF7N23O8 — CID 167602784

IUPACtert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-(2-fluoro-4-nitrophenyl)piperazine-1-carboxylate;2-chloro-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidine;N-(3-fluoro-4-piperazin-1-ylphenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-(3-fluoro-4-piperidin-1-ylphenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;methane;2,2,2-trifluoroacetic acid
SMILESC.CC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2F)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1.Cc1cnc(Cl)nc1-c1cnn(C(C)C)c1.Cc1cnc(Nc2ccc(N3CCCCC3)c(F)c2)nc1-c1cnn(C(C)C)c1.Cc1cnc(Nc2ccc(N3CCNCC3)c(F)c2)nc1-c1cnn(C(C)C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27FN6.C21H26FN7.C15H20FN3O4.C15H22FN3O2.C11H13ClN4.C2HF3O2.CH4/c1-15(2)29-14-17(13-25-29)21-16(3)12-24-22(27-21)26-18-7-8-20(19(23)11-18)28-9-5-4-6-10-28;1-14(2)29-13-16(12-25-29)20-15(3)11-24-21(27-20)26-17-4-5-19(18(22)10-17)28-8-6-23-7-9-28;1-15(2,3)23-14(20)18-8-6-17(7-9-18)13-5-4-11(19(21)22)10-12(13)16;1-15(2,3)21-14(20)19-8-6-18(7-9-19)13-5-4-11(17)10-12(13)16;1-7(2)16-6-9(5-14-16)10-8(3)4-13-11(12)15-10;3-2(4,5)1(6)7;/h7-8,11-15H,4-6,9-10H2,1-3H3,(H,24,26,27);4-5,10-14,23H,6-9H2,1-3H3,(H,24,26,27);4-5,10H,6-9H2,1-3H3;4-5,10H,6-9,17H2,1-3H3;4-7H,1-3H3;(H,6,7);1H4
InChIKeyCUARJPYXUVMWGW-UHFFFAOYSA-N
MW1777.45 g/mol
LogP18.03
Rot. Bonds15

About tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-(2-fluoro-4-nitrophenyl)piperazine-1-carboxylate;2-chloro-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidine;N-(3-fluoro-4-piperazin-1-ylphenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-(3-fluoro-4-piperidin-1-ylphenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;methane;2,2,2-trifluoroacetic acid

tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-(2-fluoro-4-nitrophenyl)piperazine-1-carboxylate;2-chloro-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidine;N-(3-fluoro-4-piperazin-1-ylphenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-(3-fluoro-4-piperidin-1-ylphenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;methane;2,2,2-trifluoroacetic acid (PubChem CID 167602784) has the molecular formula C87H113ClF7N23O8 and a molecular weight of 1777.45 g/mol. Its IUPAC name is tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-(2-fluoro-4-nitrophenyl)piperazine-1-carboxylate;2-chloro-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidine;N-(3-fluoro-4-piperazin-1-ylphenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-(3-fluoro-4-piperidin-1-ylphenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;methane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-(2-fluoro-4-nitrophenyl)piperazine-1-carboxylate;2-chloro-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidine;N-(3-fluoro-4-piperazin-1-ylphenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-(3-fluoro-4-piperidin-1-ylphenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;methane;2,2,2-trifluoroacetic acid
PubChem CID167602784
Molecular FormulaC87H113ClF7N23O8
Molecular Weight1777.45 g/mol
Exact Mass1775.87
IUPAC Nametert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-(2-fluoro-4-nitrophenyl)piperazine-1-carboxylate;2-chloro-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidine;N-(3-fluoro-4-piperazin-1-ylphenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-(3-fluoro-4-piperidin-1-ylphenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;methane;2,2,2-trifluoroacetic acid
SMILESC.CC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2F)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1.Cc1cnc(Cl)nc1-c1cnn(C(C)C)c1.Cc1cnc(Nc2ccc(N3CCCCC3)c(F)c2)nc1-c1cnn(C(C)C)c1.Cc1cnc(Nc2ccc(N3CCNCC3)c(F)c2)nc1-c1cnn(C(C)C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27FN6.C21H26FN7.C15H20FN3O4.C15H22FN3O2.C11H13ClN4.C2HF3O2.CH4/c1-15(2)29-14-17(13-25-29)21-16(3)12-24-22(27-21)26-18-7-8-20(19(23)11-18)28-9-5-4-6-10-28;1-14(2)29-13-16(12-25-29)20-15(3)11-24-21(27-20)26-17-4-5-19(18(22)10-17)28-8-6-23-7-9-28;1-15(2,3)23-14(20)18-8-6-17(7-9-18)13-5-4-11(19(21)22)10-12(13)16;1-15(2,3)21-14(20)19-8-6-18(7-9-19)13-5-4-11(17)10-12(13)16;1-7(2)16-6-9(5-14-16)10-8(3)4-13-11(12)15-10;3-2(4,5)1(6)7;/h7-8,11-15H,4-6,9-10H2,1-3H3,(H,24,26,27);4-5,10-14,23H,6-9H2,1-3H3,(H,24,26,27);4-5,10H,6-9H2,1-3H3;4-5,10H,6-9,17H2,1-3H3;4-7H,1-3H3;(H,6,7);1H4
InChIKeyCUARJPYXUVMWGW-UHFFFAOYSA-N
XLogP18.03
TPSA345.39 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds15
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001777.45
LogP ≤ 518.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-(2-fluoro-4-nitrophenyl)piperazine-1-carboxylate;2-chloro-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidine;N-(3-fluoro-4-piperazin-1-ylphenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-(3-fluoro-4-piperidin-1-ylphenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;methane;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

tert-butyl (2R)-2-[[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate;2-chloro-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidine;2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine;3-fluoro-4-nitroaniline;N-(3-fluoro-4-nitrophenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;molecular hydrogen;2,2,2-trifluoroacetic acid
CID 167542678
tert-butyl 4-[[7-[2-(4-aminophenyl)ethylamino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[7-[2-(4-nitrophenyl)ethylamino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;N-[2-[4-[(6-fluoro-3H-indol-2-yl)methyl]phenyl]ethyl]-2-(piperidin-4-ylmethyl)pyrazolo[4,3-d]pyrimidin-7-amine;methane;methanol
CID 158326555
tert-butyl 4-(3-amino-5-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[3-[[1-(2-fluoro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)piperazine-1-carboxylate;1-fluoro-3-methyl-5-nitrobenzene;1-(2-fluoro-4-pyridinyl)-N-(3-methyl-5-piperazin-1-ylphenyl)-1,2,4-triazol-3-amine
CID 161352327

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-(2-fluoro-4-nitrophenyl)piperazine-1-carboxylate;2-chloro-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidine;N-(3-fluoro-4-piperazin-1-ylphenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-(3-fluoro-4-piperidin-1-ylphenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;methane;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-(2-fluoro-4-nitrophenyl)piperazine-1-carboxylate;2-chloro-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidine;N-(3-fluoro-4-piperazin-1-ylphenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-(3-fluoro-4-piperidin-1-ylphenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;methane;2,2,2-trifluoroacetic acid (CID 167602784) is tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-(2-fluoro-4-nitrophenyl)piperazine-1-carboxylate;2-chloro-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidine;N-(3-fluoro-4-piperazin-1-ylphenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-(3-fluoro-4-piperidin-1-ylphenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;methane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-(2-fluoro-4-nitrophenyl)piperazine-1-carboxylate;2-chloro-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidine;N-(3-fluoro-4-piperazin-1-ylphenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-(3-fluoro-4-piperidin-1-ylphenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;methane;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-(2-fluoro-4-nitrophenyl)piperazine-1-carboxylate;2-chloro-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidine;N-(3-fluoro-4-piperazin-1-ylphenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-(3-fluoro-4-piperidin-1-ylphenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;methane;2,2,2-trifluoroacetic acid is C.CC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2F)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1.Cc1cnc(Cl)nc1-c1cnn(C(C)C)c1.Cc1cnc(Nc2ccc(N3CCCCC3)c(F)c2)nc1-c1cnn(C(C)C)c1.Cc1cnc(Nc2ccc(N3CCNCC3)c(F)c2)nc1-c1cnn(C(C)C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-(2-fluoro-4-nitrophenyl)piperazine-1-carboxylate;2-chloro-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidine;N-(3-fluoro-4-piperazin-1-ylphenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-(3-fluoro-4-piperidin-1-ylphenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;methane;2,2,2-trifluoroacetic acid?
The InChIKey is CUARJPYXUVMWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6.C21H26FN7.C15H20FN3O4.C15H22FN3O2.C11H13ClN4.C2HF3O2.CH4/c1-15(2)29-14-17(13-25-29)21-16(3)12-24-22(27-21)26-18-7-8-20(19(23)11-18)28-9-5-4-6-10-28;1-14(2)29-13-16(12-25-29)20-15(3)11-24-21(27-20)26-17-4-5-19(18(22)10-17)28-8-6-23-7-9-28;1-15(2,3)23-14(20)18-8-6-17(7-9-18)13-5-4-11(19(21)22)10-12(13)16;1-15(2,3)21-14(20)19-8-6-18(7-9-19)13-5-4-11(17)10-12(13)16;1-7(2)16-6-9(5-14-16)10-8(3)4-13-11(12)15-10;3-2(4,5)1(6)7;/h7-8,11-15H,4-6,9-10H2,1-3H3,(H,24,26,27);4-5,10-14,23H,6-9H2,1-3H3,(H,24,26,27);4-5,10H,6-9H2,1-3H3;4-5,10H,6-9,17H2,1-3H3;4-7H,1-3H3;(H,6,7);1H4.
What are the key properties of tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-(2-fluoro-4-nitrophenyl)piperazine-1-carboxylate;2-chloro-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidine;N-(3-fluoro-4-piperazin-1-ylphenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-(3-fluoro-4-piperidin-1-ylphenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;methane;2,2,2-trifluoroacetic acid?
tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-(2-fluoro-4-nitrophenyl)piperazine-1-carboxylate;2-chloro-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidine;N-(3-fluoro-4-piperazin-1-ylphenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-(3-fluoro-4-piperidin-1-ylphenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;methane;2,2,2-trifluoroacetic acid has a molecular weight of 1777.45 g/mol, XLogP of 18.03, 15 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-(2-fluoro-4-nitrophenyl)piperazine-1-carboxylate;2-chloro-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidine;N-(3-fluoro-4-piperazin-1-ylphenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-(3-fluoro-4-piperidin-1-ylphenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;methane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167602784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).