tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;4,6-dichloropyrimidine;6-N-(4-phenoxyphenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine

C71H89Cl3N18O8 — CID 158036569

IUPACtert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;4,6-dichloropyrimidine;6-N-(4-phenoxyphenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine
SMILESCC(C)(C)OC(=O)N1CCC(N)C1.CC(C)(C)OC(=O)N1CCC(Nc2cc(Cl)ncn2)C1.CC(C)(C)OC(=O)N1CCC(Nc2cc(Nc3ccc(Oc4ccccc4)cc3)ncn2)C1.Clc1cc(Cl)ncn1.c1ccc(Oc2ccc(Nc3cc(NC4CCNC4)ncn3)cc2)cc1
InChIInChI=1S/C25H29N5O3.C20H21N5O.C13H19ClN4O2.C9H18N2O2.C4H2Cl2N2/c1-25(2,3)33-24(31)30-14-13-19(16-30)29-23-15-22(26-17-27-23)28-18-9-11-21(12-10-18)32-20-7-5-4-6-8-20;1-2-4-17(5-3-1)26-18-8-6-15(7-9-18)24-19-12-20(23-14-22-19)25-16-10-11-21-13-16;1-13(2,3)20-12(19)18-5-4-9(7-18)17-11-6-10(14)15-8-16-11;1-9(2,3)13-8(12)11-5-4-7(10)6-11;5-3-1-4(6)8-2-7-3/h4-12,15,17,19H,13-14,16H2,1-3H3,(H2,26,27,28,29);1-9,12,14,16,21H,10-11,13H2,(H2,22,23,24,25);6,8-9H,4-5,7H2,1-3H3,(H,15,16,17);7H,4-6,10H2,1-3H3;1-2H
InChIKeyFHUYXUPHQWOIJL-UHFFFAOYSA-N
MW1428.97 g/mol
LogP14.51
Rot. Bonds14

About tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;4,6-dichloropyrimidine;6-N-(4-phenoxyphenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine

tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;4,6-dichloropyrimidine;6-N-(4-phenoxyphenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine (PubChem CID 158036569) has the molecular formula C71H89Cl3N18O8 and a molecular weight of 1428.97 g/mol. Its IUPAC name is tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;4,6-dichloropyrimidine;6-N-(4-phenoxyphenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Nametert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;4,6-dichloropyrimidine;6-N-(4-phenoxyphenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine
PubChem CID158036569
Molecular FormulaC71H89Cl3N18O8
Molecular Weight1428.97 g/mol
Exact Mass1426.62
IUPAC Nametert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;4,6-dichloropyrimidine;6-N-(4-phenoxyphenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine
SMILESCC(C)(C)OC(=O)N1CCC(N)C1.CC(C)(C)OC(=O)N1CCC(Nc2cc(Cl)ncn2)C1.CC(C)(C)OC(=O)N1CCC(Nc2cc(Nc3ccc(Oc4ccccc4)cc3)ncn2)C1.Clc1cc(Cl)ncn1.c1ccc(Oc2ccc(Nc3cc(NC4CCNC4)ncn3)cc2)cc1
InChIInChI=1S/C25H29N5O3.C20H21N5O.C13H19ClN4O2.C9H18N2O2.C4H2Cl2N2/c1-25(2,3)33-24(31)30-14-13-19(16-30)29-23-15-22(26-17-27-23)28-18-9-11-21(12-10-18)32-20-7-5-4-6-8-20;1-2-4-17(5-3-1)26-18-8-6-15(7-9-18)24-19-12-20(23-14-22-19)25-16-10-11-21-13-16;1-13(2,3)20-12(19)18-5-4-9(7-18)17-11-6-10(14)15-8-16-11;1-9(2,3)13-8(12)11-5-4-7(10)6-11;5-3-1-4(6)8-2-7-3/h4-12,15,17,19H,13-14,16H2,1-3H3,(H2,26,27,28,29);1-9,12,14,16,21H,10-11,13H2,(H2,22,23,24,25);6,8-9H,4-5,7H2,1-3H3,(H,15,16,17);7H,4-6,10H2,1-3H3;1-2H
InChIKeyFHUYXUPHQWOIJL-UHFFFAOYSA-N
XLogP14.51
TPSA308.40 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001428.97
LogP ≤ 514.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;4,6-dichloropyrimidine;6-N-(4-phenoxyphenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine with MolForge

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Related Compounds

tert-butyl 2-[6-(4-aminophenoxy)pyrimidin-4-yl]pyrrole-1-carboxylate;tert-butyl 2-(6-chloropyrimidin-4-yl)pyrrole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyaniline
CID 157100125
6-amino-9-[2-(methylamino)ethyl]-7-(4-phenoxyphenyl)purin-8-one;tert-butyl N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-N-methylcarbamate;tert-butyl N-[2-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-N-methylcarbamate
CID 157277826
6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-9-[(3R)-1-[(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;6-amino-9-[1-[(E)-4-[cyclohexyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;methane
CID 157352858
6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-[methyl(pyridin-2-yl)amino]but-2-enoyl]pyrrolidin-3-yl]purin-8-one;N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylprop-2-enamide;(E)-N-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-pyridinyl]-N-methylpent-2-enamide;8-methylidene-7-(4-phenoxyphenyl)-9-phenylpurin-6-amine;8-methylidene-7-(4-phenoxyphenyl)-9-pyridin-3-ylpurin-6-amine
CID 157637791
4-amino-3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]imidazo[4,5-c]pyridin-2-one;tert-butyl (3R)-3-[4-(dimethylaminomethylideneamino)-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
CID 157949249
6-amino-9-(4-aminocyclohexyl)-7-(4-phenoxyphenyl)purin-8-one;N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]but-2-ynamide;tert-butyl N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]carbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]carbamate
CID 158452552
tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;1-[3-[[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;6-N-(3-chloro-4-fluorophenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine
CID 158493639
6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-9-[1-[(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;6-amino-9-[1-[(E)-4-[cyclohexyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;6-amino-9-[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
CID 158544663
1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-phenylurea;1-[4-[6-(N-methylanilino)pyrimidin-4-yl]oxyphenyl]-3-phenylurea
CID 158726673
(3-aminopyrrolidin-1-yl)-methylborinic acid;[3-[(6-chloropyrimidin-4-yl)amino]pyrrolidin-1-yl]-methylborinic acid;4,6-dichloropyrimidine;methyl-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]borinic acid;6-N-(4-phenoxyphenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine
CID 158824060
(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]but-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]but-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]prop-2-enamide
CID 159285275
9-(3-aminophenyl)-N-(4-phenoxyphenyl)purin-2-amine;tert-butyl N-[3-(2-chloropurin-9-yl)phenyl]carbamate;tert-butyl N-[3-[2-(4-phenoxyanilino)purin-9-yl]phenyl]carbamate;4-phenoxyaniline;N-[3-[2-(4-phenoxyanilino)purin-9-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride
CID 159551195

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;4,6-dichloropyrimidine;6-N-(4-phenoxyphenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine?
The IUPAC name of tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;4,6-dichloropyrimidine;6-N-(4-phenoxyphenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine (CID 158036569) is tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;4,6-dichloropyrimidine;6-N-(4-phenoxyphenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine.
What is the SMILES notation for tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;4,6-dichloropyrimidine;6-N-(4-phenoxyphenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine?
The canonical SMILES for tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;4,6-dichloropyrimidine;6-N-(4-phenoxyphenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine is CC(C)(C)OC(=O)N1CCC(N)C1.CC(C)(C)OC(=O)N1CCC(Nc2cc(Cl)ncn2)C1.CC(C)(C)OC(=O)N1CCC(Nc2cc(Nc3ccc(Oc4ccccc4)cc3)ncn2)C1.Clc1cc(Cl)ncn1.c1ccc(Oc2ccc(Nc3cc(NC4CCNC4)ncn3)cc2)cc1.
What is the InChIKey of tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;4,6-dichloropyrimidine;6-N-(4-phenoxyphenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine?
The InChIKey is FHUYXUPHQWOIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3.C20H21N5O.C13H19ClN4O2.C9H18N2O2.C4H2Cl2N2/c1-25(2,3)33-24(31)30-14-13-19(16-30)29-23-15-22(26-17-27-23)28-18-9-11-21(12-10-18)32-20-7-5-4-6-8-20;1-2-4-17(5-3-1)26-18-8-6-15(7-9-18)24-19-12-20(23-14-22-19)25-16-10-11-21-13-16;1-13(2,3)20-12(19)18-5-4-9(7-18)17-11-6-10(14)15-8-16-11;1-9(2,3)13-8(12)11-5-4-7(10)6-11;5-3-1-4(6)8-2-7-3/h4-12,15,17,19H,13-14,16H2,1-3H3,(H2,26,27,28,29);1-9,12,14,16,21H,10-11,13H2,(H2,22,23,24,25);6,8-9H,4-5,7H2,1-3H3,(H,15,16,17);7H,4-6,10H2,1-3H3;1-2H.
What are the key properties of tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;4,6-dichloropyrimidine;6-N-(4-phenoxyphenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine?
tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;4,6-dichloropyrimidine;6-N-(4-phenoxyphenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine has a molecular weight of 1428.97 g/mol, XLogP of 14.51, 14 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;4,6-dichloropyrimidine;6-N-(4-phenoxyphenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 158036569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).