dipotassium;azane;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;deuterio(fluoro)methane;1-fluoro-4-nitrobenzene;hydride;iron;methane;oxido formate;bis(1-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide);hydrochloride

C108H138Cl2F2FeK2N28O16 — CID 157360779

IUPACdipotassium;azane;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;deuterio(fluoro)methane;1-fluoro-4-nitrobenzene;hydride;iron;methane;oxido formate;bis(1-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide);hydrochloride
SMILESC.C.CC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.Cl.N.NC(=O)c1cn(-c2ccnc(Cl)n2)c2ccccc12.NC(=O)c1cn(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)c2ccccc12.NC(=O)c1cn(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)c2ccccc12.O=CO[O-].O=[N+]([O-])c1ccc(F)cc1.[2H]CF.[Fe].[H-].[K+].[K+]
InChIInChI=1S/2C23H23N7O.C15H21N3O4.C15H23N3O2.C13H9ClN4O.C9H18N2O2.C6H4FNO2.CH3F.CH2O3.2CH4.ClH.Fe.2K.H3N.H/c2*24-22(31)19-15-30(20-4-2-1-3-18(19)20)21-9-10-26-23(28-21)27-16-5-7-17(8-6-16)29-13-11-25-12-14-29;1-15(2,3)22-14(19)17-10-8-16(9-11-17)12-4-6-13(7-5-12)18(20)21;1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-6-4-12(16)5-7-13;14-13-16-6-5-11(17-13)18-7-9(12(15)19)8-3-1-2-4-10(8)18;1-9(2,3)13-8(12)11-6-4-10-5-7-11;7-5-1-3-6(4-2-5)8(9)10;1-2;2-1-4-3;;;;;;;;/h2*1-10,15,25H,11-14H2,(H2,24,31)(H,26,27,28);4-7H,8-11H2,1-3H3;4-7H,8-11,16H2,1-3H3;1-7H,(H2,15,19);10H,4-7H2,1-3H3;1-4H;1H3;1,3H;2*1H4;1H;;;;1H3;/q;;;;;;;;;;;;;2*+1;;-1/p-1/i;;;;;;;1D;;;;;;;;;
InChIKeyFREHCKYSGVODCQ-PRAAFDBESA-M
MW2328.42 g/mol
LogP10.05
Rot. Bonds17

About dipotassium;azane;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;deuterio(fluoro)methane;1-fluoro-4-nitrobenzene;hydride;iron;methane;oxido formate;bis(1-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide);hydrochloride

dipotassium;azane;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;deuterio(fluoro)methane;1-fluoro-4-nitrobenzene;hydride;iron;methane;oxido formate;bis(1-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide);hydrochloride (PubChem CID 157360779) has the molecular formula C108H138Cl2F2FeK2N28O16 and a molecular weight of 2328.42 g/mol. Its IUPAC name is dipotassium;azane;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;deuterio(fluoro)methane;1-fluoro-4-nitrobenzene;hydride;iron;methane;oxido formate;bis(1-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide);hydrochloride.

Molecular Properties

Compound Namedipotassium;azane;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;deuterio(fluoro)methane;1-fluoro-4-nitrobenzene;hydride;iron;methane;oxido formate;bis(1-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide);hydrochloride
PubChem CID157360779
Molecular FormulaC108H138Cl2F2FeK2N28O16
Molecular Weight2328.42 g/mol
Exact Mass2325.89
IUPAC Namedipotassium;azane;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;deuterio(fluoro)methane;1-fluoro-4-nitrobenzene;hydride;iron;methane;oxido formate;bis(1-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide);hydrochloride
SMILESC.C.CC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.Cl.N.NC(=O)c1cn(-c2ccnc(Cl)n2)c2ccccc12.NC(=O)c1cn(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)c2ccccc12.NC(=O)c1cn(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)c2ccccc12.O=CO[O-].O=[N+]([O-])c1ccc(F)cc1.[2H]CF.[Fe].[H-].[K+].[K+]
InChIInChI=1S/2C23H23N7O.C15H21N3O4.C15H23N3O2.C13H9ClN4O.C9H18N2O2.C6H4FNO2.CH3F.CH2O3.2CH4.ClH.Fe.2K.H3N.H/c2*24-22(31)19-15-30(20-4-2-1-3-18(19)20)21-9-10-26-23(28-21)27-16-5-7-17(8-6-16)29-13-11-25-12-14-29;1-15(2,3)22-14(19)17-10-8-16(9-11-17)12-4-6-13(7-5-12)18(20)21;1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-6-4-12(16)5-7-13;14-13-16-6-5-11(17-13)18-7-9(12(15)19)8-3-1-2-4-10(8)18;1-9(2,3)13-8(12)11-6-4-10-5-7-11;7-5-1-3-6(4-2-5)8(9)10;1-2;2-1-4-3;;;;;;;;/h2*1-10,15,25H,11-14H2,(H2,24,31)(H,26,27,28);4-7H,8-11H2,1-3H3;4-7H,8-11,16H2,1-3H3;1-7H,(H2,15,19);10H,4-7H2,1-3H3;1-4H;1H3;1,3H;2*1H4;1H;;;;1H3;/q;;;;;;;;;;;;;2*+1;;-1/p-1/i;;;;;;;1D;;;;;;;;;
InChIKeyFREHCKYSGVODCQ-PRAAFDBESA-M
XLogP10.05
TPSA579.79 Ų
H-Bond Donors10
H-Bond Acceptors36
Rotatable Bonds17
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002328.42
LogP ≤ 510.05
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipotassium;azane;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;deuterio(fluoro)methane;1-fluoro-4-nitrobenzene;hydride;iron;methane;oxido formate;bis(1-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide);hydrochloride?
The IUPAC name of dipotassium;azane;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;deuterio(fluoro)methane;1-fluoro-4-nitrobenzene;hydride;iron;methane;oxido formate;bis(1-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide);hydrochloride (CID 157360779) is dipotassium;azane;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;deuterio(fluoro)methane;1-fluoro-4-nitrobenzene;hydride;iron;methane;oxido formate;bis(1-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide);hydrochloride.
What is the SMILES notation for dipotassium;azane;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;deuterio(fluoro)methane;1-fluoro-4-nitrobenzene;hydride;iron;methane;oxido formate;bis(1-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide);hydrochloride?
The canonical SMILES for dipotassium;azane;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;deuterio(fluoro)methane;1-fluoro-4-nitrobenzene;hydride;iron;methane;oxido formate;bis(1-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide);hydrochloride is C.C.CC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.Cl.N.NC(=O)c1cn(-c2ccnc(Cl)n2)c2ccccc12.NC(=O)c1cn(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)c2ccccc12.NC(=O)c1cn(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)c2ccccc12.O=CO[O-].O=[N+]([O-])c1ccc(F)cc1.[2H]CF.[Fe].[H-].[K+].[K+].
What is the InChIKey of dipotassium;azane;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;deuterio(fluoro)methane;1-fluoro-4-nitrobenzene;hydride;iron;methane;oxido formate;bis(1-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide);hydrochloride?
The InChIKey is FREHCKYSGVODCQ-PRAAFDBESA-M. The full InChI is InChI=1S/2C23H23N7O.C15H21N3O4.C15H23N3O2.C13H9ClN4O.C9H18N2O2.C6H4FNO2.CH3F.CH2O3.2CH4.ClH.Fe.2K.H3N.H/c2*24-22(31)19-15-30(20-4-2-1-3-18(19)20)21-9-10-26-23(28-21)27-16-5-7-17(8-6-16)29-13-11-25-12-14-29;1-15(2,3)22-14(19)17-10-8-16(9-11-17)12-4-6-13(7-5-12)18(20)21;1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-6-4-12(16)5-7-13;14-13-16-6-5-11(17-13)18-7-9(12(15)19)8-3-1-2-4-10(8)18;1-9(2,3)13-8(12)11-6-4-10-5-7-11;7-5-1-3-6(4-2-5)8(9)10;1-2;2-1-4-3;;;;;;;;/h2*1-10,15,25H,11-14H2,(H2,24,31)(H,26,27,28);4-7H,8-11H2,1-3H3;4-7H,8-11,16H2,1-3H3;1-7H,(H2,15,19);10H,4-7H2,1-3H3;1-4H;1H3;1,3H;2*1H4;1H;;;;1H3;/q;;;;;;;;;;;;;2*+1;;-1/p-1/i;;;;;;;1D;;;;;;;;;.
What are the key properties of dipotassium;azane;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;deuterio(fluoro)methane;1-fluoro-4-nitrobenzene;hydride;iron;methane;oxido formate;bis(1-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide);hydrochloride?
dipotassium;azane;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;deuterio(fluoro)methane;1-fluoro-4-nitrobenzene;hydride;iron;methane;oxido formate;bis(1-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide);hydrochloride has a molecular weight of 2328.42 g/mol, XLogP of 10.05, 17 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;azane;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-(4-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;deuterio(fluoro)methane;1-fluoro-4-nitrobenzene;hydride;iron;methane;oxido formate;bis(1-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide);hydrochloride is sourced from PubChem (CID 157360779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).