tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]piperidine-1-carboxylate;4-(2-chloropyrimidin-4-yl)morpholine;2,4-dichloropyrimidine;morpholine;N-[4-[(3S)-3-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide;4-[2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]morpholine;4-(prop-2-enoylamino)benzoic acid

C93H131Cl3N22O14 — CID 159174120

IUPACtert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]piperidine-1-carboxylate;4-(2-chloropyrimidin-4-yl)morpholine;2,4-dichloropyrimidine;morpholine;N-[4-[(3S)-3-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide;4-[2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]morpholine;4-(prop-2-enoylamino)benzoic acid
SMILESC1COCCN1.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Cc3nccc(N4CCOCC4)n3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)N1CCC[C@@H](Cc2nccc(N3CCOCC3)n2)C1.CC(C)(C)OC(=O)N1CCC[C@@H](N)C1.Clc1ccnc(Cl)n1.Clc1nccc(N2CCOCC2)n1.c1cc(N2CCOCC2)nc(C[C@@H]2CCCNC2)n1
InChIInChI=1S/C24H29N5O3.C19H30N4O3.C14H22N4O.C10H20N2O2.C10H9NO3.C8H10ClN3O.C4H2Cl2N2.C4H9NO/c1-2-23(30)26-20-7-5-19(6-8-20)24(31)29-11-3-4-18(17-29)16-21-25-10-9-22(27-21)28-12-14-32-15-13-28;1-19(2,3)26-18(24)23-8-4-5-15(14-23)13-16-20-7-6-17(21-16)22-9-11-25-12-10-22;1-2-12(11-15-4-1)10-13-16-5-3-14(17-13)18-6-8-19-9-7-18;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;1-2-9(12)11-8-5-3-7(4-6-8)10(13)14;9-8-10-2-1-7(11-8)12-3-5-13-6-4-12;5-3-1-2-7-4(6)8-3;1-3-6-4-2-5-1/h2,5-10,18H,1,3-4,11-17H2,(H,26,30);6-7,15H,4-5,8-14H2,1-3H3;3,5,12,15H,1-2,4,6-11H2;8H,4-7,11H2,1-3H3;2-6H,1H2,(H,11,12)(H,13,14);1-2H,3-6H2;1-2H;5H,1-4H2/t18-;15-;12-;8-;;;;/m0001..../s1
InChIKeyKMBISYWPXRJLBZ-SAQSLHMRSA-N
MW1887.57 g/mol
LogP11.10
Rot. Bonds16

About tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]piperidine-1-carboxylate;4-(2-chloropyrimidin-4-yl)morpholine;2,4-dichloropyrimidine;morpholine;N-[4-[(3S)-3-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide;4-[2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]morpholine;4-(prop-2-enoylamino)benzoic acid

tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]piperidine-1-carboxylate;4-(2-chloropyrimidin-4-yl)morpholine;2,4-dichloropyrimidine;morpholine;N-[4-[(3S)-3-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide;4-[2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]morpholine;4-(prop-2-enoylamino)benzoic acid (PubChem CID 159174120) has the molecular formula C93H131Cl3N22O14 and a molecular weight of 1887.57 g/mol. Its IUPAC name is tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]piperidine-1-carboxylate;4-(2-chloropyrimidin-4-yl)morpholine;2,4-dichloropyrimidine;morpholine;N-[4-[(3S)-3-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide;4-[2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]morpholine;4-(prop-2-enoylamino)benzoic acid.

Molecular Properties

Compound Nametert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]piperidine-1-carboxylate;4-(2-chloropyrimidin-4-yl)morpholine;2,4-dichloropyrimidine;morpholine;N-[4-[(3S)-3-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide;4-[2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]morpholine;4-(prop-2-enoylamino)benzoic acid
PubChem CID159174120
Molecular FormulaC93H131Cl3N22O14
Molecular Weight1887.57 g/mol
Exact Mass1884.93
IUPAC Nametert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]piperidine-1-carboxylate;4-(2-chloropyrimidin-4-yl)morpholine;2,4-dichloropyrimidine;morpholine;N-[4-[(3S)-3-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide;4-[2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]morpholine;4-(prop-2-enoylamino)benzoic acid
SMILESC1COCCN1.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Cc3nccc(N4CCOCC4)n3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)N1CCC[C@@H](Cc2nccc(N3CCOCC3)n2)C1.CC(C)(C)OC(=O)N1CCC[C@@H](N)C1.Clc1ccnc(Cl)n1.Clc1nccc(N2CCOCC2)n1.c1cc(N2CCOCC2)nc(C[C@@H]2CCCNC2)n1
InChIInChI=1S/C24H29N5O3.C19H30N4O3.C14H22N4O.C10H20N2O2.C10H9NO3.C8H10ClN3O.C4H2Cl2N2.C4H9NO/c1-2-23(30)26-20-7-5-19(6-8-20)24(31)29-11-3-4-18(17-29)16-21-25-10-9-22(27-21)28-12-14-32-15-13-28;1-19(2,3)26-18(24)23-8-4-5-15(14-23)13-16-20-7-6-17(21-16)22-9-11-25-12-10-22;1-2-12(11-15-4-1)10-13-16-5-3-14(17-13)18-6-8-19-9-7-18;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;1-2-9(12)11-8-5-3-7(4-6-8)10(13)14;9-8-10-2-1-7(11-8)12-3-5-13-6-4-12;5-3-1-2-7-4(6)8-3;1-3-6-4-2-5-1/h2,5-10,18H,1,3-4,11-17H2,(H,26,30);6-7,15H,4-5,8-14H2,1-3H3;3,5,12,15H,1-2,4,6-11H2;8H,4-7,11H2,1-3H3;2-6H,1H2,(H,11,12)(H,13,14);1-2H,3-6H2;1-2H;5H,1-4H2/t18-;15-;12-;8-;;;;/m0001..../s1
InChIKeyKMBISYWPXRJLBZ-SAQSLHMRSA-N
XLogP11.10
TPSA412.98 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds16
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001887.57
LogP ≤ 511.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]piperidine-1-carboxylate;4-(2-chloropyrimidin-4-yl)morpholine;2,4-dichloropyrimidine;morpholine;N-[4-[(3S)-3-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide;4-[2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]morpholine;4-(prop-2-enoylamino)benzoic acid with MolForge

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Related Compounds

4-[[5-[[4-[(5R)-5-(3-chlorophenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid
CID 58834946
tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-4-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;2,5-dichloro-4-methylpyrimidine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde
CID 158345445
tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-cyclopropylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-cyclopropylpyrimidine;N-[4-[(3S)-3-[(5-cyclopropylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-cyclopropyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde
CID 158896165
tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-methylpyrimidine;N-[4-[(3S)-3-[(5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde
CID 161816300
4-[4-[[4-[[(2S,5R)-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid
CID 177015329
4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]benzoic acid;N-(oxan-3-yl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 177015502
4-[[7-(3-Chloro-2-pyridinyl)-2-(2-methylpropoxymethyl)pyrido[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 58628197
4-[[6-[6-[4-[(2-Methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-9-(oxan-2-yl)purin-2-yl]amino]benzoic acid
CID 68482934
4-[[5-[[4-[5-(3-Chlorophenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid
CID 69494041
8-ethyl-2-[4-(4-methylpiperidine-1-carbonyl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-[1-[4-[(8-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-1,3-dihydroxypropan-2-yl]acetamide
CID 70347432
4-[[4-(5-Methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid
CID 71004537
[4-(4-acetyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-[4-(2-methoxyethoxy)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoate
CID 90798893

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]piperidine-1-carboxylate;4-(2-chloropyrimidin-4-yl)morpholine;2,4-dichloropyrimidine;morpholine;N-[4-[(3S)-3-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide;4-[2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]morpholine;4-(prop-2-enoylamino)benzoic acid?
The IUPAC name of tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]piperidine-1-carboxylate;4-(2-chloropyrimidin-4-yl)morpholine;2,4-dichloropyrimidine;morpholine;N-[4-[(3S)-3-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide;4-[2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]morpholine;4-(prop-2-enoylamino)benzoic acid (CID 159174120) is tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]piperidine-1-carboxylate;4-(2-chloropyrimidin-4-yl)morpholine;2,4-dichloropyrimidine;morpholine;N-[4-[(3S)-3-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide;4-[2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]morpholine;4-(prop-2-enoylamino)benzoic acid.
What is the SMILES notation for tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]piperidine-1-carboxylate;4-(2-chloropyrimidin-4-yl)morpholine;2,4-dichloropyrimidine;morpholine;N-[4-[(3S)-3-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide;4-[2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]morpholine;4-(prop-2-enoylamino)benzoic acid?
The canonical SMILES for tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]piperidine-1-carboxylate;4-(2-chloropyrimidin-4-yl)morpholine;2,4-dichloropyrimidine;morpholine;N-[4-[(3S)-3-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide;4-[2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]morpholine;4-(prop-2-enoylamino)benzoic acid is C1COCCN1.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Cc3nccc(N4CCOCC4)n3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)N1CCC[C@@H](Cc2nccc(N3CCOCC3)n2)C1.CC(C)(C)OC(=O)N1CCC[C@@H](N)C1.Clc1ccnc(Cl)n1.Clc1nccc(N2CCOCC2)n1.c1cc(N2CCOCC2)nc(C[C@@H]2CCCNC2)n1.
What is the InChIKey of tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]piperidine-1-carboxylate;4-(2-chloropyrimidin-4-yl)morpholine;2,4-dichloropyrimidine;morpholine;N-[4-[(3S)-3-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide;4-[2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]morpholine;4-(prop-2-enoylamino)benzoic acid?
The InChIKey is KMBISYWPXRJLBZ-SAQSLHMRSA-N. The full InChI is InChI=1S/C24H29N5O3.C19H30N4O3.C14H22N4O.C10H20N2O2.C10H9NO3.C8H10ClN3O.C4H2Cl2N2.C4H9NO/c1-2-23(30)26-20-7-5-19(6-8-20)24(31)29-11-3-4-18(17-29)16-21-25-10-9-22(27-21)28-12-14-32-15-13-28;1-19(2,3)26-18(24)23-8-4-5-15(14-23)13-16-20-7-6-17(21-16)22-9-11-25-12-10-22;1-2-12(11-15-4-1)10-13-16-5-3-14(17-13)18-6-8-19-9-7-18;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;1-2-9(12)11-8-5-3-7(4-6-8)10(13)14;9-8-10-2-1-7(11-8)12-3-5-13-6-4-12;5-3-1-2-7-4(6)8-3;1-3-6-4-2-5-1/h2,5-10,18H,1,3-4,11-17H2,(H,26,30);6-7,15H,4-5,8-14H2,1-3H3;3,5,12,15H,1-2,4,6-11H2;8H,4-7,11H2,1-3H3;2-6H,1H2,(H,11,12)(H,13,14);1-2H,3-6H2;1-2H;5H,1-4H2/t18-;15-;12-;8-;;;;/m0001..../s1.
What are the key properties of tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]piperidine-1-carboxylate;4-(2-chloropyrimidin-4-yl)morpholine;2,4-dichloropyrimidine;morpholine;N-[4-[(3S)-3-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide;4-[2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]morpholine;4-(prop-2-enoylamino)benzoic acid?
tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]piperidine-1-carboxylate;4-(2-chloropyrimidin-4-yl)morpholine;2,4-dichloropyrimidine;morpholine;N-[4-[(3S)-3-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide;4-[2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]morpholine;4-(prop-2-enoylamino)benzoic acid has a molecular weight of 1887.57 g/mol, XLogP of 11.10, 16 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]piperidine-1-carboxylate;4-(2-chloropyrimidin-4-yl)morpholine;2,4-dichloropyrimidine;morpholine;N-[4-[(3S)-3-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide;4-[2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]morpholine;4-(prop-2-enoylamino)benzoic acid is sourced from PubChem (CID 159174120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).