2-(2-amino-5-phenylphenyl)-1-(5-piperazin-1-ylpyrazin-2-yl)ethanone;tert-butyl N-[2-[2-oxo-2-(5-piperidin-1-ylpyrazin-2-yl)ethyl]-4-phenylphenyl]carbamate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-piperidin-1-ylpyrazine-2-carboxylate

C67H75ClN14O8 — CID 158254262

IUPAC2-(2-amino-5-phenylphenyl)-1-(5-piperazin-1-ylpyrazin-2-yl)ethanone;tert-butyl N-[2-[2-oxo-2-(5-piperidin-1-ylpyrazin-2-yl)ethyl]-4-phenylphenyl]carbamate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-piperidin-1-ylpyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1CC(=O)c1cnc(N2CCCCC2)cn1.COC(=O)c1cnc(Cl)cn1.COC(=O)c1cnc(N2CCCCC2)cn1.Nc1ccc(-c2ccccc2)cc1CC(=O)c1cnc(N2CCNCC2)cn1
InChIInChI=1S/C28H32N4O3.C22H23N5O.C11H15N3O2.C6H5ClN2O2/c1-28(2,3)35-27(34)31-23-13-12-21(20-10-6-4-7-11-20)16-22(23)17-25(33)24-18-30-26(19-29-24)32-14-8-5-9-15-32;23-19-7-6-17(16-4-2-1-3-5-16)12-18(19)13-21(28)20-14-26-22(15-25-20)27-10-8-24-9-11-27;1-16-11(15)9-7-13-10(8-12-9)14-5-3-2-4-6-14;1-11-6(10)4-2-9-5(7)3-8-4/h4,6-7,10-13,16,18-19H,5,8-9,14-15,17H2,1-3H3,(H,31,34);1-7,12,14-15,24H,8-11,13,23H2;7-8H,2-6H2,1H3;2-3H,1H3
InChIKeyGHBVSXHFUZTEAR-UHFFFAOYSA-N
MW1239.88 g/mol
LogP10.64
Rot. Bonds14

About 2-(2-amino-5-phenylphenyl)-1-(5-piperazin-1-ylpyrazin-2-yl)ethanone;tert-butyl N-[2-[2-oxo-2-(5-piperidin-1-ylpyrazin-2-yl)ethyl]-4-phenylphenyl]carbamate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-piperidin-1-ylpyrazine-2-carboxylate

2-(2-amino-5-phenylphenyl)-1-(5-piperazin-1-ylpyrazin-2-yl)ethanone;tert-butyl N-[2-[2-oxo-2-(5-piperidin-1-ylpyrazin-2-yl)ethyl]-4-phenylphenyl]carbamate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-piperidin-1-ylpyrazine-2-carboxylate (PubChem CID 158254262) has the molecular formula C67H75ClN14O8 and a molecular weight of 1239.88 g/mol. Its IUPAC name is 2-(2-amino-5-phenylphenyl)-1-(5-piperazin-1-ylpyrazin-2-yl)ethanone;tert-butyl N-[2-[2-oxo-2-(5-piperidin-1-ylpyrazin-2-yl)ethyl]-4-phenylphenyl]carbamate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-piperidin-1-ylpyrazine-2-carboxylate.

Molecular Properties

Compound Name2-(2-amino-5-phenylphenyl)-1-(5-piperazin-1-ylpyrazin-2-yl)ethanone;tert-butyl N-[2-[2-oxo-2-(5-piperidin-1-ylpyrazin-2-yl)ethyl]-4-phenylphenyl]carbamate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-piperidin-1-ylpyrazine-2-carboxylate
PubChem CID158254262
Molecular FormulaC67H75ClN14O8
Molecular Weight1239.88 g/mol
Exact Mass1238.56
IUPAC Name2-(2-amino-5-phenylphenyl)-1-(5-piperazin-1-ylpyrazin-2-yl)ethanone;tert-butyl N-[2-[2-oxo-2-(5-piperidin-1-ylpyrazin-2-yl)ethyl]-4-phenylphenyl]carbamate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-piperidin-1-ylpyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1CC(=O)c1cnc(N2CCCCC2)cn1.COC(=O)c1cnc(Cl)cn1.COC(=O)c1cnc(N2CCCCC2)cn1.Nc1ccc(-c2ccccc2)cc1CC(=O)c1cnc(N2CCNCC2)cn1
InChIInChI=1S/C28H32N4O3.C22H23N5O.C11H15N3O2.C6H5ClN2O2/c1-28(2,3)35-27(34)31-23-13-12-21(20-10-6-4-7-11-20)16-22(23)17-25(33)24-18-30-26(19-29-24)32-14-8-5-9-15-32;23-19-7-6-17(16-4-2-1-3-5-16)12-18(19)13-21(28)20-14-26-22(15-25-20)27-10-8-24-9-11-27;1-16-11(15)9-7-13-10(8-12-9)14-5-3-2-4-6-14;1-11-6(10)4-2-9-5(7)3-8-4/h4,6-7,10-13,16,18-19H,5,8-9,14-15,17H2,1-3H3,(H,31,34);1-7,12,14-15,24H,8-11,13,23H2;7-8H,2-6H2,1H3;2-3H,1H3
InChIKeyGHBVSXHFUZTEAR-UHFFFAOYSA-N
XLogP10.64
TPSA275.96 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001239.88
LogP ≤ 510.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-phenylphenyl)-1-(5-piperazin-1-ylpyrazin-2-yl)ethanone;tert-butyl N-[2-[2-oxo-2-(5-piperidin-1-ylpyrazin-2-yl)ethyl]-4-phenylphenyl]carbamate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-piperidin-1-ylpyrazine-2-carboxylate?
The IUPAC name of 2-(2-amino-5-phenylphenyl)-1-(5-piperazin-1-ylpyrazin-2-yl)ethanone;tert-butyl N-[2-[2-oxo-2-(5-piperidin-1-ylpyrazin-2-yl)ethyl]-4-phenylphenyl]carbamate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-piperidin-1-ylpyrazine-2-carboxylate (CID 158254262) is 2-(2-amino-5-phenylphenyl)-1-(5-piperazin-1-ylpyrazin-2-yl)ethanone;tert-butyl N-[2-[2-oxo-2-(5-piperidin-1-ylpyrazin-2-yl)ethyl]-4-phenylphenyl]carbamate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-piperidin-1-ylpyrazine-2-carboxylate.
What is the SMILES notation for 2-(2-amino-5-phenylphenyl)-1-(5-piperazin-1-ylpyrazin-2-yl)ethanone;tert-butyl N-[2-[2-oxo-2-(5-piperidin-1-ylpyrazin-2-yl)ethyl]-4-phenylphenyl]carbamate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-piperidin-1-ylpyrazine-2-carboxylate?
The canonical SMILES for 2-(2-amino-5-phenylphenyl)-1-(5-piperazin-1-ylpyrazin-2-yl)ethanone;tert-butyl N-[2-[2-oxo-2-(5-piperidin-1-ylpyrazin-2-yl)ethyl]-4-phenylphenyl]carbamate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-piperidin-1-ylpyrazine-2-carboxylate is CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1CC(=O)c1cnc(N2CCCCC2)cn1.COC(=O)c1cnc(Cl)cn1.COC(=O)c1cnc(N2CCCCC2)cn1.Nc1ccc(-c2ccccc2)cc1CC(=O)c1cnc(N2CCNCC2)cn1.
What is the InChIKey of 2-(2-amino-5-phenylphenyl)-1-(5-piperazin-1-ylpyrazin-2-yl)ethanone;tert-butyl N-[2-[2-oxo-2-(5-piperidin-1-ylpyrazin-2-yl)ethyl]-4-phenylphenyl]carbamate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-piperidin-1-ylpyrazine-2-carboxylate?
The InChIKey is GHBVSXHFUZTEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3.C22H23N5O.C11H15N3O2.C6H5ClN2O2/c1-28(2,3)35-27(34)31-23-13-12-21(20-10-6-4-7-11-20)16-22(23)17-25(33)24-18-30-26(19-29-24)32-14-8-5-9-15-32;23-19-7-6-17(16-4-2-1-3-5-16)12-18(19)13-21(28)20-14-26-22(15-25-20)27-10-8-24-9-11-27;1-16-11(15)9-7-13-10(8-12-9)14-5-3-2-4-6-14;1-11-6(10)4-2-9-5(7)3-8-4/h4,6-7,10-13,16,18-19H,5,8-9,14-15,17H2,1-3H3,(H,31,34);1-7,12,14-15,24H,8-11,13,23H2;7-8H,2-6H2,1H3;2-3H,1H3.
What are the key properties of 2-(2-amino-5-phenylphenyl)-1-(5-piperazin-1-ylpyrazin-2-yl)ethanone;tert-butyl N-[2-[2-oxo-2-(5-piperidin-1-ylpyrazin-2-yl)ethyl]-4-phenylphenyl]carbamate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-piperidin-1-ylpyrazine-2-carboxylate?
2-(2-amino-5-phenylphenyl)-1-(5-piperazin-1-ylpyrazin-2-yl)ethanone;tert-butyl N-[2-[2-oxo-2-(5-piperidin-1-ylpyrazin-2-yl)ethyl]-4-phenylphenyl]carbamate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-piperidin-1-ylpyrazine-2-carboxylate has a molecular weight of 1239.88 g/mol, XLogP of 10.64, 14 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-phenylphenyl)-1-(5-piperazin-1-ylpyrazin-2-yl)ethanone;tert-butyl N-[2-[2-oxo-2-(5-piperidin-1-ylpyrazin-2-yl)ethyl]-4-phenylphenyl]carbamate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-piperidin-1-ylpyrazine-2-carboxylate is sourced from PubChem (CID 158254262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).