1-[3-amino-6-(6-amino-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(4-chloro-2-fluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2,4-diaminopyrimidin-5-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2-fluoro-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(4-methoxy-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone

C111H122ClF2N33O6 — CID 160872280

IUPAC1-[3-amino-6-(6-amino-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(4-chloro-2-fluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2,4-diaminopyrimidin-5-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2-fluoro-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(4-methoxy-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone
SMILESCOc1ccncc1-c1ccc(N)c(C(=O)Cc2cnccc2N2CCC[C@H](N)C2)n1.Nc1ccc(-c2ccc(Cl)cc2F)nc1C(=O)Cc1cnccc1N1CCC[C@H](N)C1.Nc1ccc(-c2ccc(N)c(C(=O)Cc3cnccc3N3CCC[C@H](N)C3)n2)cn1.Nc1ccc(-c2cccnc2F)nc1C(=O)Cc1cnccc1N1CCC[C@H](N)C1.Nc1ncc(-c2ccc(N)c(C(=O)Cc3cnccc3N3CCC[C@H](N)C3)n2)c(N)n1
InChIInChI=1S/C23H23ClFN5O.C23H26N6O2.C22H23FN6O.C22H25N7O.C21H25N9O/c24-15-3-4-17(18(25)11-15)20-6-5-19(27)23(29-20)22(31)10-14-12-28-8-7-21(14)30-9-1-2-16(26)13-30;1-31-22-7-9-27-13-17(22)19-5-4-18(25)23(28-19)21(30)11-15-12-26-8-6-20(15)29-10-2-3-16(24)14-29;23-22-16(4-1-8-27-22)18-6-5-17(25)21(28-18)20(30)11-14-12-26-9-7-19(14)29-10-2-3-15(24)13-29;23-16-2-1-9-29(13-16)19-7-8-26-11-15(19)10-20(30)22-17(24)4-5-18(28-22)14-3-6-21(25)27-12-14;22-13-2-1-7-30(11-13)17-5-6-26-9-12(17)8-18(31)19-15(23)3-4-16(28-19)14-10-27-21(25)29-20(14)24/h3-8,11-12,16H,1-2,9-10,13,26-27H2;4-9,12-13,16H,2-3,10-11,14,24-25H2,1H3;1,4-9,12,15H,2-3,10-11,13,24-25H2;3-8,11-12,16H,1-2,9-10,13,23-24H2,(H2,25,27);3-6,9-10,13H,1-2,7-8,11,22-23H2,(H4,24,25,27,29)/t2*16-;15-;16-;13-/m00000/s1
InChIKeySLXHSHODFGPCIB-RVZPNIAZSA-N
MW2087.87 g/mol
LogP12.06
Rot. Bonds26

About 1-[3-amino-6-(6-amino-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(4-chloro-2-fluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2,4-diaminopyrimidin-5-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2-fluoro-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(4-methoxy-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone

1-[3-amino-6-(6-amino-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(4-chloro-2-fluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2,4-diaminopyrimidin-5-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2-fluoro-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(4-methoxy-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone (PubChem CID 160872280) has the molecular formula C111H122ClF2N33O6 and a molecular weight of 2087.87 g/mol. Its IUPAC name is 1-[3-amino-6-(6-amino-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(4-chloro-2-fluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2,4-diaminopyrimidin-5-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2-fluoro-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(4-methoxy-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[3-amino-6-(6-amino-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(4-chloro-2-fluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2,4-diaminopyrimidin-5-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2-fluoro-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(4-methoxy-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone
PubChem CID160872280
Molecular FormulaC111H122ClF2N33O6
Molecular Weight2087.87 g/mol
Exact Mass2085.99
IUPAC Name1-[3-amino-6-(6-amino-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(4-chloro-2-fluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2,4-diaminopyrimidin-5-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2-fluoro-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(4-methoxy-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone
SMILESCOc1ccncc1-c1ccc(N)c(C(=O)Cc2cnccc2N2CCC[C@H](N)C2)n1.Nc1ccc(-c2ccc(Cl)cc2F)nc1C(=O)Cc1cnccc1N1CCC[C@H](N)C1.Nc1ccc(-c2ccc(N)c(C(=O)Cc3cnccc3N3CCC[C@H](N)C3)n2)cn1.Nc1ccc(-c2cccnc2F)nc1C(=O)Cc1cnccc1N1CCC[C@H](N)C1.Nc1ncc(-c2ccc(N)c(C(=O)Cc3cnccc3N3CCC[C@H](N)C3)n2)c(N)n1
InChIInChI=1S/C23H23ClFN5O.C23H26N6O2.C22H23FN6O.C22H25N7O.C21H25N9O/c24-15-3-4-17(18(25)11-15)20-6-5-19(27)23(29-20)22(31)10-14-12-28-8-7-21(14)30-9-1-2-16(26)13-30;1-31-22-7-9-27-13-17(22)19-5-4-18(25)23(28-19)21(30)11-15-12-26-8-6-20(15)29-10-2-3-16(24)14-29;23-22-16(4-1-8-27-22)18-6-5-17(25)21(28-18)20(30)11-14-12-26-9-7-19(14)29-10-2-3-15(24)13-29;23-16-2-1-9-29(13-16)19-7-8-26-11-15(19)10-20(30)22-17(24)4-5-18(28-22)14-3-6-21(25)27-12-14;22-13-2-1-7-30(11-13)17-5-6-26-9-12(17)8-18(31)19-15(23)3-4-16(28-19)14-10-27-21(25)29-20(14)24/h3-8,11-12,16H,1-2,9-10,13,26-27H2;4-9,12-13,16H,2-3,10-11,14,24-25H2,1H3;1,4-9,12,15H,2-3,10-11,13,24-25H2;3-8,11-12,16H,1-2,9-10,13,23-24H2,(H2,25,27);3-6,9-10,13H,1-2,7-8,11,22-23H2,(H4,24,25,27,29)/t2*16-;15-;16-;13-/m00000/s1
InChIKeySLXHSHODFGPCIB-RVZPNIAZSA-N
XLogP12.06
TPSA642.39 Ų
H-Bond Donors13
H-Bond Acceptors39
Rotatable Bonds26
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002087.87
LogP ≤ 512.06
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[3-amino-6-(6-amino-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(4-chloro-2-fluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2,4-diaminopyrimidin-5-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2-fluoro-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(4-methoxy-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(6-amino-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(4-chloro-2-fluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2,4-diaminopyrimidin-5-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2-fluoro-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(4-methoxy-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?
The IUPAC name of 1-[3-amino-6-(6-amino-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(4-chloro-2-fluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2,4-diaminopyrimidin-5-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2-fluoro-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(4-methoxy-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone (CID 160872280) is 1-[3-amino-6-(6-amino-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(4-chloro-2-fluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2,4-diaminopyrimidin-5-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2-fluoro-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(4-methoxy-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[3-amino-6-(6-amino-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(4-chloro-2-fluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2,4-diaminopyrimidin-5-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2-fluoro-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(4-methoxy-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?
The canonical SMILES for 1-[3-amino-6-(6-amino-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(4-chloro-2-fluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2,4-diaminopyrimidin-5-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2-fluoro-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(4-methoxy-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone is COc1ccncc1-c1ccc(N)c(C(=O)Cc2cnccc2N2CCC[C@H](N)C2)n1.Nc1ccc(-c2ccc(Cl)cc2F)nc1C(=O)Cc1cnccc1N1CCC[C@H](N)C1.Nc1ccc(-c2ccc(N)c(C(=O)Cc3cnccc3N3CCC[C@H](N)C3)n2)cn1.Nc1ccc(-c2cccnc2F)nc1C(=O)Cc1cnccc1N1CCC[C@H](N)C1.Nc1ncc(-c2ccc(N)c(C(=O)Cc3cnccc3N3CCC[C@H](N)C3)n2)c(N)n1.
What is the InChIKey of 1-[3-amino-6-(6-amino-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(4-chloro-2-fluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2,4-diaminopyrimidin-5-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2-fluoro-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(4-methoxy-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?
The InChIKey is SLXHSHODFGPCIB-RVZPNIAZSA-N. The full InChI is InChI=1S/C23H23ClFN5O.C23H26N6O2.C22H23FN6O.C22H25N7O.C21H25N9O/c24-15-3-4-17(18(25)11-15)20-6-5-19(27)23(29-20)22(31)10-14-12-28-8-7-21(14)30-9-1-2-16(26)13-30;1-31-22-7-9-27-13-17(22)19-5-4-18(25)23(28-19)21(30)11-15-12-26-8-6-20(15)29-10-2-3-16(24)14-29;23-22-16(4-1-8-27-22)18-6-5-17(25)21(28-18)20(30)11-14-12-26-9-7-19(14)29-10-2-3-15(24)13-29;23-16-2-1-9-29(13-16)19-7-8-26-11-15(19)10-20(30)22-17(24)4-5-18(28-22)14-3-6-21(25)27-12-14;22-13-2-1-7-30(11-13)17-5-6-26-9-12(17)8-18(31)19-15(23)3-4-16(28-19)14-10-27-21(25)29-20(14)24/h3-8,11-12,16H,1-2,9-10,13,26-27H2;4-9,12-13,16H,2-3,10-11,14,24-25H2,1H3;1,4-9,12,15H,2-3,10-11,13,24-25H2;3-8,11-12,16H,1-2,9-10,13,23-24H2,(H2,25,27);3-6,9-10,13H,1-2,7-8,11,22-23H2,(H4,24,25,27,29)/t2*16-;15-;16-;13-/m00000/s1.
What are the key properties of 1-[3-amino-6-(6-amino-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(4-chloro-2-fluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2,4-diaminopyrimidin-5-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2-fluoro-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(4-methoxy-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?
1-[3-amino-6-(6-amino-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(4-chloro-2-fluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2,4-diaminopyrimidin-5-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2-fluoro-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(4-methoxy-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone has a molecular weight of 2087.87 g/mol, XLogP of 12.06, 26 rotatable bonds, 13 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-6-(6-amino-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(4-chloro-2-fluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2,4-diaminopyrimidin-5-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2-fluoro-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(4-methoxy-3-pyridinyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 160872280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).