2-[2-amino-5-(furan-3-yl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(furan-3-yl)phenyl]carbamate;tert-butyl 4-[5-[2-[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid

C82H99N13O15 — CID 159050228

IUPAC2-[2-amino-5-(furan-3-yl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(furan-3-yl)phenyl]carbamate;tert-butyl 4-[5-[2-[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)cn2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2ccoc2)cc1CC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.CC(C)(C)OC(=O)Nc1ccc(-c2ccoc2)cc1N.Nc1ccc(-c2ccoc2)cc1CC(=O)c1ccc(N2CCNCC2)nc1
InChIInChI=1S/C31H38N4O6.C21H22N4O2.C15H21N3O4.C15H18N2O3/c1-30(2,3)40-28(37)33-25-9-7-21(23-11-16-39-20-23)17-24(25)18-26(36)22-8-10-27(32-19-22)34-12-14-35(15-13-34)29(38)41-31(4,5)6;22-19-3-1-15(17-5-10-27-14-17)11-18(19)12-20(26)16-2-4-21(24-13-16)25-8-6-23-7-9-25;1-15(2,3)22-14(21)18-8-6-17(7-9-18)12-5-4-11(10-16-12)13(19)20;1-15(2,3)20-14(18)17-13-5-4-10(8-12(13)16)11-6-7-19-9-11/h7-11,16-17,19-20H,12-15,18H2,1-6H3,(H,33,37);1-5,10-11,13-14,23H,6-9,12,22H2;4-5,10H,6-9H2,1-3H3,(H,19,20);4-9H,16H2,1-3H3,(H,17,18)
InChIKeyJXECEMMSRGSZSV-UHFFFAOYSA-N
MW1506.77 g/mol
LogP14.64
Rot. Bonds15

About 2-[2-amino-5-(furan-3-yl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(furan-3-yl)phenyl]carbamate;tert-butyl 4-[5-[2-[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid

2-[2-amino-5-(furan-3-yl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(furan-3-yl)phenyl]carbamate;tert-butyl 4-[5-[2-[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 159050228) has the molecular formula C82H99N13O15 and a molecular weight of 1506.77 g/mol. Its IUPAC name is 2-[2-amino-5-(furan-3-yl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(furan-3-yl)phenyl]carbamate;tert-butyl 4-[5-[2-[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-amino-5-(furan-3-yl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(furan-3-yl)phenyl]carbamate;tert-butyl 4-[5-[2-[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID159050228
Molecular FormulaC82H99N13O15
Molecular Weight1506.77 g/mol
Exact Mass1505.74
IUPAC Name2-[2-amino-5-(furan-3-yl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(furan-3-yl)phenyl]carbamate;tert-butyl 4-[5-[2-[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)cn2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2ccoc2)cc1CC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.CC(C)(C)OC(=O)Nc1ccc(-c2ccoc2)cc1N.Nc1ccc(-c2ccoc2)cc1CC(=O)c1ccc(N2CCNCC2)nc1
InChIInChI=1S/C31H38N4O6.C21H22N4O2.C15H21N3O4.C15H18N2O3/c1-30(2,3)40-28(37)33-25-9-7-21(23-11-16-39-20-23)17-24(25)18-26(36)22-8-10-27(32-19-22)34-12-14-35(15-13-34)29(38)41-31(4,5)6;22-19-3-1-15(17-5-10-27-14-17)11-18(19)12-20(26)16-2-4-21(24-13-16)25-8-6-23-7-9-25;1-15(2,3)22-14(21)18-8-6-17(7-9-18)12-5-4-11(10-16-12)13(19)20;1-15(2,3)20-14(18)17-13-5-4-10(8-12(13)16)11-6-7-19-9-11/h7-11,16-17,19-20H,12-15,18H2,1-6H3,(H,33,37);1-5,10-11,13-14,23H,6-9,12,22H2;4-5,10H,6-9H2,1-3H3,(H,19,20);4-9H,16H2,1-3H3,(H,17,18)
InChIKeyJXECEMMSRGSZSV-UHFFFAOYSA-N
XLogP14.64
TPSA359.06 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds15
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001506.77
LogP ≤ 514.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 2-[2-amino-5-(furan-3-yl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(furan-3-yl)phenyl]carbamate;tert-butyl 4-[5-[2-[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[4-(furan-2-yl)-2-[[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]phenyl]carbamate
CID 134518938
tert-butyl N-[4-(furan-3-yl)-2-[[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]phenyl]carbamate
CID 134518981
Tert-butyl 4-[5-[[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 134535587
Tert-butyl 4-[5-[[5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 134535593
2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-ylpyrazin-2-yl)ethanone;tert-butyl N-[4-(furan-3-yl)-2-[2-oxo-2-(5-piperidin-1-ylpyrazin-2-yl)ethyl]phenyl]carbamate;methyl 5-piperidin-1-ylpyrazine-2-carboxylate
CID 157091266
lithium;2-[2-amino-5-(furan-2-yl)phenyl]-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]ethanone;tert-butyl N-[2-amino-4-(furan-2-yl)phenyl]carbamate;tert-butyl N-[4-(furan-2-yl)-2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]phenyl]carbamate;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate
CID 157183578
lithium;2-[2-amino-5-(furan-2-yl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(furan-2-yl)phenyl]carbamate;tert-butyl N-[4-(furan-2-yl)-2-[2-oxo-2-(5-piperidin-1-yl-2-pyridinyl)ethyl]phenyl]carbamate;5-piperidin-1-ylpyridine-2-carboxylate
CID 157458090
2-[2-amino-5-(furan-3-yl)phenyl]-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]ethanone;tert-butyl N-[2-amino-4-(furan-3-yl)phenyl]carbamate;tert-butyl N-[4-(furan-3-yl)-2-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxoethyl]phenyl]carbamate;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid
CID 157481794
2-[2-amino-5-(furan-3-yl)phenyl]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-[4-(furan-3-yl)-2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]phenyl]carbamate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 157521485
bis(tert-butyl N-[4-(furan-2-yl)-2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]phenyl]carbamate);6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 157588589
6-amino-4,8-dimethyl-1H-quinolin-2-one;bis(5-bromo-N-(4,8-dimethyl-2-oxo-1H-quinolin-6-yl)-2-morpholin-4-ylpyridine-3-carboxamide);5-bromo-2-morpholin-4-ylpyridine-3-carboxylic acid;N-(4,8-dimethyl-2-oxo-1H-quinolin-6-yl)-5-(furan-3-yl)-2-morpholin-4-ylpyridine-3-carboxamide;2-(furan-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 157617667
(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]-7-methyl-1-benzofuran-2-yl]pent-1-en-3-one;6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzofuran-5-yl]pyridine-3-carboxylic acid;methane;4-methylpiperidin-4-ol
CID 157737168

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(furan-3-yl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(furan-3-yl)phenyl]carbamate;tert-butyl 4-[5-[2-[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[2-amino-5-(furan-3-yl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(furan-3-yl)phenyl]carbamate;tert-butyl 4-[5-[2-[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid (CID 159050228) is 2-[2-amino-5-(furan-3-yl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(furan-3-yl)phenyl]carbamate;tert-butyl 4-[5-[2-[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-amino-5-(furan-3-yl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(furan-3-yl)phenyl]carbamate;tert-butyl 4-[5-[2-[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-amino-5-(furan-3-yl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(furan-3-yl)phenyl]carbamate;tert-butyl 4-[5-[2-[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)cn2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2ccoc2)cc1CC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.CC(C)(C)OC(=O)Nc1ccc(-c2ccoc2)cc1N.Nc1ccc(-c2ccoc2)cc1CC(=O)c1ccc(N2CCNCC2)nc1.
What is the InChIKey of 2-[2-amino-5-(furan-3-yl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(furan-3-yl)phenyl]carbamate;tert-butyl 4-[5-[2-[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is JXECEMMSRGSZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O6.C21H22N4O2.C15H21N3O4.C15H18N2O3/c1-30(2,3)40-28(37)33-25-9-7-21(23-11-16-39-20-23)17-24(25)18-26(36)22-8-10-27(32-19-22)34-12-14-35(15-13-34)29(38)41-31(4,5)6;22-19-3-1-15(17-5-10-27-14-17)11-18(19)12-20(26)16-2-4-21(24-13-16)25-8-6-23-7-9-25;1-15(2,3)22-14(21)18-8-6-17(7-9-18)12-5-4-11(10-16-12)13(19)20;1-15(2,3)20-14(18)17-13-5-4-10(8-12(13)16)11-6-7-19-9-11/h7-11,16-17,19-20H,12-15,18H2,1-6H3,(H,33,37);1-5,10-11,13-14,23H,6-9,12,22H2;4-5,10H,6-9H2,1-3H3,(H,19,20);4-9H,16H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-amino-5-(furan-3-yl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(furan-3-yl)phenyl]carbamate;tert-butyl 4-[5-[2-[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid?
2-[2-amino-5-(furan-3-yl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(furan-3-yl)phenyl]carbamate;tert-butyl 4-[5-[2-[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 1506.77 g/mol, XLogP of 14.64, 15 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(furan-3-yl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-amino-4-(furan-3-yl)phenyl]carbamate;tert-butyl 4-[5-[2-[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 159050228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).