tert-butyl N-(2-amino-4-phenylphenyl)carbamate;2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 6-amino-5-bromopyridine-3-carboxylate;ethyl 6-amino-5-(2-cyclopropylethynyl)pyridine-3-carboxylate;ethyl 6-cyclopropyl-7H-cyclopenta[b]pyridine-3-carboxylate;ethyl 2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate

C88H104BrN13O14 — CID 160721164

IUPACtert-butyl N-(2-amino-4-phenylphenyl)carbamate;2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 6-amino-5-bromopyridine-3-carboxylate;ethyl 6-amino-5-(2-cyclopropylethynyl)pyridine-3-carboxylate;ethyl 6-cyclopropyl-7H-cyclopenta[b]pyridine-3-carboxylate;ethyl 2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1N.CCOC(=O)c1cnc(N)c(Br)c1.CCOC(=O)c1cnc(N)c(C#CC2CC2)c1.CCOC(=O)c1cnc2c(c1)C=C(C1CC1)C2.CCOC(=O)c1cnc2c(c1)cc(C1CC1)n2CCN1CCOCC1.O=C(O)c1cnc2c(c1)cc(C1CC1)n2CCN1CCOCC1
InChIInChI=1S/C19H25N3O3.C17H21N3O3.C17H20N2O2.C14H15NO2.C13H14N2O2.C8H9BrN2O2/c1-2-25-19(23)16-11-15-12-17(14-3-4-14)22(18(15)20-13-16)6-5-21-7-9-24-10-8-21;21-17(22)14-9-13-10-15(12-1-2-12)20(16(13)18-11-14)4-3-19-5-7-23-8-6-19;1-17(2,3)21-16(20)19-15-10-9-13(11-14(15)18)12-7-5-4-6-8-12;1-2-17-14(16)12-6-11-5-10(9-3-4-9)7-13(11)15-8-12;1-2-17-13(16)11-7-10(12(14)15-8-11)6-5-9-3-4-9;1-2-13-8(12)5-3-6(9)7(10)11-4-5/h11-14H,2-10H2,1H3;9-12H,1-8H2,(H,21,22);4-11H,18H2,1-3H3,(H,19,20);5-6,8-9H,2-4,7H2,1H3;7-9H,2-4H2,1H3,(H2,14,15);3-4H,2H2,1H3,(H2,10,11)
InChIKeyRTCXFSWTKKLMKZ-UHFFFAOYSA-N
MW1647.78 g/mol
LogP14.46
Rot. Bonds20

About tert-butyl N-(2-amino-4-phenylphenyl)carbamate;2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 6-amino-5-bromopyridine-3-carboxylate;ethyl 6-amino-5-(2-cyclopropylethynyl)pyridine-3-carboxylate;ethyl 6-cyclopropyl-7H-cyclopenta[b]pyridine-3-carboxylate;ethyl 2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate

tert-butyl N-(2-amino-4-phenylphenyl)carbamate;2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 6-amino-5-bromopyridine-3-carboxylate;ethyl 6-amino-5-(2-cyclopropylethynyl)pyridine-3-carboxylate;ethyl 6-cyclopropyl-7H-cyclopenta[b]pyridine-3-carboxylate;ethyl 2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 160721164) has the molecular formula C88H104BrN13O14 and a molecular weight of 1647.78 g/mol. Its IUPAC name is tert-butyl N-(2-amino-4-phenylphenyl)carbamate;2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 6-amino-5-bromopyridine-3-carboxylate;ethyl 6-amino-5-(2-cyclopropylethynyl)pyridine-3-carboxylate;ethyl 6-cyclopropyl-7H-cyclopenta[b]pyridine-3-carboxylate;ethyl 2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl N-(2-amino-4-phenylphenyl)carbamate;2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 6-amino-5-bromopyridine-3-carboxylate;ethyl 6-amino-5-(2-cyclopropylethynyl)pyridine-3-carboxylate;ethyl 6-cyclopropyl-7H-cyclopenta[b]pyridine-3-carboxylate;ethyl 2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID160721164
Molecular FormulaC88H104BrN13O14
Molecular Weight1647.78 g/mol
Exact Mass1645.70
IUPAC Nametert-butyl N-(2-amino-4-phenylphenyl)carbamate;2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 6-amino-5-bromopyridine-3-carboxylate;ethyl 6-amino-5-(2-cyclopropylethynyl)pyridine-3-carboxylate;ethyl 6-cyclopropyl-7H-cyclopenta[b]pyridine-3-carboxylate;ethyl 2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1N.CCOC(=O)c1cnc(N)c(Br)c1.CCOC(=O)c1cnc(N)c(C#CC2CC2)c1.CCOC(=O)c1cnc2c(c1)C=C(C1CC1)C2.CCOC(=O)c1cnc2c(c1)cc(C1CC1)n2CCN1CCOCC1.O=C(O)c1cnc2c(c1)cc(C1CC1)n2CCN1CCOCC1
InChIInChI=1S/C19H25N3O3.C17H21N3O3.C17H20N2O2.C14H15NO2.C13H14N2O2.C8H9BrN2O2/c1-2-25-19(23)16-11-15-12-17(14-3-4-14)22(18(15)20-13-16)6-5-21-7-9-24-10-8-21;21-17(22)14-9-13-10-15(12-1-2-12)20(16(13)18-11-14)4-3-19-5-7-23-8-6-19;1-17(2,3)21-16(20)19-15-10-9-13(11-14(15)18)12-7-5-4-6-8-12;1-2-17-14(16)12-6-11-5-10(9-3-4-9)7-13(11)15-8-12;1-2-17-13(16)11-7-10(12(14)15-8-11)6-5-9-3-4-9;1-2-13-8(12)5-3-6(9)7(10)11-4-5/h11-14H,2-10H2,1H3;9-12H,1-8H2,(H,21,22);4-11H,18H2,1-3H3,(H,19,20);5-6,8-9H,2-4,7H2,1H3;7-9H,2-4H2,1H3,(H2,14,15);3-4H,2H2,1H3,(H2,10,11)
InChIKeyRTCXFSWTKKLMKZ-UHFFFAOYSA-N
XLogP14.46
TPSA358.14 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds20
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001647.78
LogP ≤ 514.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze tert-butyl N-(2-amino-4-phenylphenyl)carbamate;2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 6-amino-5-bromopyridine-3-carboxylate;ethyl 6-amino-5-(2-cyclopropylethynyl)pyridine-3-carboxylate;ethyl 6-cyclopropyl-7H-cyclopenta[b]pyridine-3-carboxylate;ethyl 2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate with MolForge

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Related Compounds

2-(2-amino-4-fluorophenyl)-1-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;tert-butyl N-(2-amino-5-fluorophenyl)carbamate;tert-butyl N-[5-fluoro-2-[2-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-oxoethyl]phenyl]carbamate;methyl 7H-cyclopenta[b]pyridine-3-carboxylate;methyl 1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate;1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 159043714
2-(2-amino-5-phenylphenyl)-1-[2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;tert-butyl N-(2-amino-4-phenylphenyl)carbamate;tert-butyl N-[2-[2-[2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 161001820
[6-[(6-Bromoimidazo[1,2-a]pyridin-8-yl)amino]-3-pyridinyl]-morpholin-4-ylmethanone;6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one;[2-(6-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate
CID 161017797
[6-[(6-Bromoimidazo[1,2-a]pyridin-8-yl)amino]-3-pyridinyl]-morpholin-4-ylmethanone;6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one;[2-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate
CID 161305305
ethyl 6-amino-5-bromopyridine-3-carboxylate;ethyl 6-amino-5-(2-cyclopropylethynyl)pyridine-3-carboxylate;ethyl 6-cyclopropyl-7H-cyclopenta[b]pyridine-3-carboxylate;ethyl 2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate
CID 161412776
tert-butyl N-(2-amino-5-fluorophenyl)carbamate;tert-butyl N-[5-fluoro-2-[2-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-oxoethyl]phenyl]carbamate;methyl 7H-cyclopenta[b]pyridine-3-carboxylate;methyl 1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate;1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 161750477

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-amino-4-phenylphenyl)carbamate;2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 6-amino-5-bromopyridine-3-carboxylate;ethyl 6-amino-5-(2-cyclopropylethynyl)pyridine-3-carboxylate;ethyl 6-cyclopropyl-7H-cyclopenta[b]pyridine-3-carboxylate;ethyl 2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of tert-butyl N-(2-amino-4-phenylphenyl)carbamate;2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 6-amino-5-bromopyridine-3-carboxylate;ethyl 6-amino-5-(2-cyclopropylethynyl)pyridine-3-carboxylate;ethyl 6-cyclopropyl-7H-cyclopenta[b]pyridine-3-carboxylate;ethyl 2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate (CID 160721164) is tert-butyl N-(2-amino-4-phenylphenyl)carbamate;2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 6-amino-5-bromopyridine-3-carboxylate;ethyl 6-amino-5-(2-cyclopropylethynyl)pyridine-3-carboxylate;ethyl 6-cyclopropyl-7H-cyclopenta[b]pyridine-3-carboxylate;ethyl 2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl N-(2-amino-4-phenylphenyl)carbamate;2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 6-amino-5-bromopyridine-3-carboxylate;ethyl 6-amino-5-(2-cyclopropylethynyl)pyridine-3-carboxylate;ethyl 6-cyclopropyl-7H-cyclopenta[b]pyridine-3-carboxylate;ethyl 2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl N-(2-amino-4-phenylphenyl)carbamate;2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 6-amino-5-bromopyridine-3-carboxylate;ethyl 6-amino-5-(2-cyclopropylethynyl)pyridine-3-carboxylate;ethyl 6-cyclopropyl-7H-cyclopenta[b]pyridine-3-carboxylate;ethyl 2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate is CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1N.CCOC(=O)c1cnc(N)c(Br)c1.CCOC(=O)c1cnc(N)c(C#CC2CC2)c1.CCOC(=O)c1cnc2c(c1)C=C(C1CC1)C2.CCOC(=O)c1cnc2c(c1)cc(C1CC1)n2CCN1CCOCC1.O=C(O)c1cnc2c(c1)cc(C1CC1)n2CCN1CCOCC1.
What is the InChIKey of tert-butyl N-(2-amino-4-phenylphenyl)carbamate;2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 6-amino-5-bromopyridine-3-carboxylate;ethyl 6-amino-5-(2-cyclopropylethynyl)pyridine-3-carboxylate;ethyl 6-cyclopropyl-7H-cyclopenta[b]pyridine-3-carboxylate;ethyl 2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is RTCXFSWTKKLMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3.C17H21N3O3.C17H20N2O2.C14H15NO2.C13H14N2O2.C8H9BrN2O2/c1-2-25-19(23)16-11-15-12-17(14-3-4-14)22(18(15)20-13-16)6-5-21-7-9-24-10-8-21;21-17(22)14-9-13-10-15(12-1-2-12)20(16(13)18-11-14)4-3-19-5-7-23-8-6-19;1-17(2,3)21-16(20)19-15-10-9-13(11-14(15)18)12-7-5-4-6-8-12;1-2-17-14(16)12-6-11-5-10(9-3-4-9)7-13(11)15-8-12;1-2-17-13(16)11-7-10(12(14)15-8-11)6-5-9-3-4-9;1-2-13-8(12)5-3-6(9)7(10)11-4-5/h11-14H,2-10H2,1H3;9-12H,1-8H2,(H,21,22);4-11H,18H2,1-3H3,(H,19,20);5-6,8-9H,2-4,7H2,1H3;7-9H,2-4H2,1H3,(H2,14,15);3-4H,2H2,1H3,(H2,10,11).
What are the key properties of tert-butyl N-(2-amino-4-phenylphenyl)carbamate;2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 6-amino-5-bromopyridine-3-carboxylate;ethyl 6-amino-5-(2-cyclopropylethynyl)pyridine-3-carboxylate;ethyl 6-cyclopropyl-7H-cyclopenta[b]pyridine-3-carboxylate;ethyl 2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate?
tert-butyl N-(2-amino-4-phenylphenyl)carbamate;2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 6-amino-5-bromopyridine-3-carboxylate;ethyl 6-amino-5-(2-cyclopropylethynyl)pyridine-3-carboxylate;ethyl 6-cyclopropyl-7H-cyclopenta[b]pyridine-3-carboxylate;ethyl 2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 1647.78 g/mol, XLogP of 14.46, 20 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-amino-4-phenylphenyl)carbamate;2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;ethyl 6-amino-5-bromopyridine-3-carboxylate;ethyl 6-amino-5-(2-cyclopropylethynyl)pyridine-3-carboxylate;ethyl 6-cyclopropyl-7H-cyclopenta[b]pyridine-3-carboxylate;ethyl 2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 160721164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).