2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid

C125H165N21O19S3 — CID 162090242

IUPAC2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ncc(C(=O)O)cn2)CC1.CC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc(CC2CCN(C(=O)OC(C)(C)C)CC2)nc1.CCOC(=O)c1cnc(CC2CCN(C(=O)OC(C)(C)C)CC2)nc1.Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc(CC2CCN(C(=O)N3CCOCC3)CC2)nc1.Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc(CC2CCNCC2)nc1
InChIInChI=1S/C32H40N4O5S.C27H31N5O3S.C22H24N4OS.C18H27N3O4.C16H23N3O4.C10H20N2O2/c1-31(2,3)40-29(38)35-25-10-9-22(27-8-7-15-42-27)17-23(25)18-26(37)24-19-33-28(34-20-24)16-21-11-13-36(14-12-21)30(39)41-32(4,5)6;28-23-4-3-20(25-2-1-13-36-25)15-21(23)16-24(33)22-17-29-26(30-18-22)14-19-5-7-31(8-6-19)27(34)32-9-11-35-12-10-32;23-19-4-3-16(21-2-1-9-28-21)11-17(19)12-20(27)18-13-25-22(26-14-18)10-15-5-7-24-8-6-15;1-5-24-16(22)14-11-19-15(20-12-14)10-13-6-8-21(9-7-13)17(23)25-18(2,3)4;1-16(2,3)23-15(22)19-6-4-11(5-7-19)8-13-17-9-12(10-18-13)14(20)21;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12/h7-10,15,17,19-21H,11-14,16,18H2,1-6H3,(H,35,38);1-4,13,15,17-19H,5-12,14,16,28H2;1-4,9,11,13-15,24H,5-8,10,12,23H2;11-13H,5-10H2,1-4H3;9-11H,4-8H2,1-3H3,(H,20,21);8H,4-7,11H2,1-3H3
InChIKeyZDMUNKQKKWDANU-UHFFFAOYSA-N
MW2362.02 g/mol
LogP21.39
Rot. Bonds26

About 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid

2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid (PubChem CID 162090242) has the molecular formula C125H165N21O19S3 and a molecular weight of 2362.02 g/mol. Its IUPAC name is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid
PubChem CID162090242
Molecular FormulaC125H165N21O19S3
Molecular Weight2362.02 g/mol
Exact Mass2360.18
IUPAC Name2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ncc(C(=O)O)cn2)CC1.CC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc(CC2CCN(C(=O)OC(C)(C)C)CC2)nc1.CCOC(=O)c1cnc(CC2CCN(C(=O)OC(C)(C)C)CC2)nc1.Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc(CC2CCN(C(=O)N3CCOCC3)CC2)nc1.Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc(CC2CCNCC2)nc1
InChIInChI=1S/C32H40N4O5S.C27H31N5O3S.C22H24N4OS.C18H27N3O4.C16H23N3O4.C10H20N2O2/c1-31(2,3)40-29(38)35-25-10-9-22(27-8-7-15-42-27)17-23(25)18-26(37)24-19-33-28(34-20-24)16-21-11-13-36(14-12-21)30(39)41-32(4,5)6;28-23-4-3-20(25-2-1-13-36-25)15-21(23)16-24(33)22-17-29-26(30-18-22)14-19-5-7-31(8-6-19)27(34)32-9-11-35-12-10-32;23-19-4-3-16(21-2-1-9-28-21)11-17(19)12-20(27)18-13-25-22(26-14-18)10-15-5-7-24-8-6-15;1-5-24-16(22)14-11-19-15(20-12-14)10-13-6-8-21(9-7-13)17(23)25-18(2,3)4;1-16(2,3)23-15(22)19-6-4-11(5-7-19)8-13-17-9-12(10-18-13)14(20)21;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12/h7-10,15,17,19-21H,11-14,16,18H2,1-6H3,(H,35,38);1-4,13,15,17-19H,5-12,14,16,28H2;1-4,9,11,13-15,24H,5-8,10,12,23H2;11-13H,5-10H2,1-4H3;9-11H,4-8H2,1-3H3,(H,20,21);8H,4-7,11H2,1-3H3
InChIKeyZDMUNKQKKWDANU-UHFFFAOYSA-N
XLogP21.39
TPSA523.07 Ų
H-Bond Donors6
H-Bond Acceptors35
Rotatable Bonds26
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002362.02
LogP ≤ 521.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid (CID 162090242) is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid is CC(C)(C)OC(=O)N1CCC(Cc2ncc(C(=O)O)cn2)CC1.CC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc(CC2CCN(C(=O)OC(C)(C)C)CC2)nc1.CCOC(=O)c1cnc(CC2CCN(C(=O)OC(C)(C)C)CC2)nc1.Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc(CC2CCN(C(=O)N3CCOCC3)CC2)nc1.Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc(CC2CCNCC2)nc1.
What is the InChIKey of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid?
The InChIKey is ZDMUNKQKKWDANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O5S.C27H31N5O3S.C22H24N4OS.C18H27N3O4.C16H23N3O4.C10H20N2O2/c1-31(2,3)40-29(38)35-25-10-9-22(27-8-7-15-42-27)17-23(25)18-26(37)24-19-33-28(34-20-24)16-21-11-13-36(14-12-21)30(39)41-32(4,5)6;28-23-4-3-20(25-2-1-13-36-25)15-21(23)16-24(33)22-17-29-26(30-18-22)14-19-5-7-31(8-6-19)27(34)32-9-11-35-12-10-32;23-19-4-3-16(21-2-1-9-28-21)11-17(19)12-20(27)18-13-25-22(26-14-18)10-15-5-7-24-8-6-15;1-5-24-16(22)14-11-19-15(20-12-14)10-13-6-8-21(9-7-13)17(23)25-18(2,3)4;1-16(2,3)23-15(22)19-6-4-11(5-7-19)8-13-17-9-12(10-18-13)14(20)21;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12/h7-10,15,17,19-21H,11-14,16,18H2,1-6H3,(H,35,38);1-4,13,15,17-19H,5-12,14,16,28H2;1-4,9,11,13-15,24H,5-8,10,12,23H2;11-13H,5-10H2,1-4H3;9-11H,4-8H2,1-3H3,(H,20,21);8H,4-7,11H2,1-3H3.
What are the key properties of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid?
2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid has a molecular weight of 2362.02 g/mol, XLogP of 21.39, 26 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 162090242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).