dipotassium;bis(6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine);N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]heptanamide;bis(4-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1,1,1-trifluorobutan-2-one);heptanoic acid;hydride;oxido formate

C86H98F6K2N28O13 — CID 160826468

IUPACdipotassium;bis(6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine);N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]heptanamide;bis(4-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1,1,1-trifluorobutan-2-one);heptanoic acid;hydride;oxido formate
SMILESCCCCCCC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.CCCCCCC(=O)O.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.Nc1nc(OCc2ccc(CCC(=O)C(F)(F)F)cc2)c2[nH]cnc2n1.Nc1nc(OCc2ccc(CCC(=O)C(F)(F)F)cc2)c2[nH]cnc2n1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C20H26N6O2.2C16H14F3N5O2.2C13H14N6O.C7H14O2.CH2O3.2K.H/c1-2-3-4-5-6-16(27)22-11-14-7-9-15(10-8-14)12-28-19-17-18(24-13-23-17)25-20(21)26-19;2*17-16(18,19)11(25)6-5-9-1-3-10(4-2-9)7-26-14-12-13(22-8-21-12)23-15(20)24-14;2*14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12;1-2-3-4-5-6-7(8)9;2-1-4-3;;;/h7-10,13H,2-6,11-12H2,1H3,(H,22,27)(H3,21,23,24,25,26);2*1-4,8H,5-7H2,(H3,20,21,22,23,24);2*1-4,7H,5-6,14H2,(H3,15,16,17,18,19);2-6H2,1H3,(H,8,9);1,3H;;;/q;;;;;;;2*+1;-1/p-1
InChIKeyOAIYRJREWODDJG-UHFFFAOYSA-M
MW1924.10 g/mol
LogP4.80
Rot. Bonds36

About dipotassium;bis(6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine);N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]heptanamide;bis(4-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1,1,1-trifluorobutan-2-one);heptanoic acid;hydride;oxido formate

dipotassium;bis(6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine);N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]heptanamide;bis(4-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1,1,1-trifluorobutan-2-one);heptanoic acid;hydride;oxido formate (PubChem CID 160826468) has the molecular formula C86H98F6K2N28O13 and a molecular weight of 1924.10 g/mol. Its IUPAC name is dipotassium;bis(6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine);N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]heptanamide;bis(4-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1,1,1-trifluorobutan-2-one);heptanoic acid;hydride;oxido formate.

Molecular Properties

Compound Namedipotassium;bis(6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine);N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]heptanamide;bis(4-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1,1,1-trifluorobutan-2-one);heptanoic acid;hydride;oxido formate
PubChem CID160826468
Molecular FormulaC86H98F6K2N28O13
Molecular Weight1924.10 g/mol
Exact Mass1922.70
IUPAC Namedipotassium;bis(6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine);N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]heptanamide;bis(4-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1,1,1-trifluorobutan-2-one);heptanoic acid;hydride;oxido formate
SMILESCCCCCCC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.CCCCCCC(=O)O.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.Nc1nc(OCc2ccc(CCC(=O)C(F)(F)F)cc2)c2[nH]cnc2n1.Nc1nc(OCc2ccc(CCC(=O)C(F)(F)F)cc2)c2[nH]cnc2n1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C20H26N6O2.2C16H14F3N5O2.2C13H14N6O.C7H14O2.CH2O3.2K.H/c1-2-3-4-5-6-16(27)22-11-14-7-9-15(10-8-14)12-28-19-17-18(24-13-23-17)25-20(21)26-19;2*17-16(18,19)11(25)6-5-9-1-3-10(4-2-9)7-26-14-12-13(22-8-21-12)23-15(20)24-14;2*14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12;1-2-3-4-5-6-7(8)9;2-1-4-3;;;/h7-10,13H,2-6,11-12H2,1H3,(H,22,27)(H3,21,23,24,25,26);2*1-4,8H,5-7H2,(H3,20,21,22,23,24);2*1-4,7H,5-6,14H2,(H3,15,16,17,18,19);2-6H2,1H3,(H,8,9);1,3H;;;/q;;;;;;;2*+1;-1/p-1
InChIKeyOAIYRJREWODDJG-UHFFFAOYSA-M
XLogP4.80
TPSA650.49 Ų
H-Bond Donors14
H-Bond Acceptors34
Rotatable Bonds36
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001924.10
LogP ≤ 54.80
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dipotassium;bis(6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine);N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]heptanamide;bis(4-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1,1,1-trifluorobutan-2-one);heptanoic acid;hydride;oxido formate with MolForge

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Related Compounds

bis((7-amino-9,9-dimethylanthracen-2-ylidene)-[6-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-4-oxohexyl]azanium);(7-amino-9,9-dimethylanthracen-2-ylidene)-(3-carboxypropyl)azanium;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;tris(2,2,2-trifluoroacetate)
CID 160733671
CID 160956239
CID 160956239
1-(2-fluorophenyl)-2-[3-fluoro-4-(7H-purin-6-yloxy)phenyl]ethanone;3-[2-[3-fluoro-4-(7H-purin-6-ylamino)phenyl]acetyl]-1-(3-methylphenyl)pyridin-2-one;3-[2-[3-fluoro-4-(7H-purin-6-ylamino)phenyl]acetyl]-1-[4-(trifluoromethyl)phenyl]pyridin-2-one;3-[2-[3-fluoro-4-(7H-purin-6-yloxy)phenyl]acetyl]-1-(3-methylphenyl)pyridin-2-one;3-[2-[3-fluoro-4-(7H-purin-6-yloxy)phenyl]acetyl]-1-[4-(trifluoromethyl)phenyl]pyridin-2-one
CID 167700718
[4-(acetamidomethyl)benzoyl] 4-(acetamidomethyl)benzoate;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide;N-benzyl-2,2,2-trifluoroacetamide;carbon dioxide;deuterioethyne;oxolane
CID 176518258
N,N'-bis[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[2-[2-[2-[2-(hexanoylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptanediamide
CID 88984639
N-[2-[2-[2-[2-[[4-[2-(2-amino-7H-purin-6-yl)ethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[2-[2-(2-propoxyethoxy)ethoxy]ethylcarbamoylamino]heptanediamide
CID 117766680
N-benzyl-7H-purin-6-amine;N,N-dimethyl-7H-purin-6-amine;6-[(4-ethylphenyl)methoxy]-7H-purine;6-[(3-methylphenyl)methoxy]-7H-purine;6-phenylmethoxy-7H-purine;7H-purin-6-amine;N-(7H-purin-6-yl)benzamide
CID 157053927
N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]cyclohexanecarboxamide;9H-fluoren-9-ylmethyl 4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]piperidine-1-carboxylate
CID 157155609
6-[[4-[2-(2-aminoethoxy)ethoxymethyl]phenyl]methoxy]-7H-purin-2-amine;1,3-bis[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethyl]urea;bis(2,5-dioxopyrrolidin-1-yl) carbonate
CID 157337181
Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(propan-2-ylamino)purin-9-yl]acetate;ethyl 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetate
CID 157460147
2-[6-(Benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-(cyclohexanecarbonylamino)-6-morpholin-4-ylpurin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetic acid
CID 157671525
N-benzyl-7H-purin-6-amine;N,N-dimethyl-7H-purin-6-amine;6-(2-ethylhexoxy)-7H-purine;6-[(4-ethylphenyl)methoxy]-7H-purine;6-[(2-methylphenyl)methoxy]-7H-purine;6-[(3-methylphenyl)methoxy]-7H-purine;6-phenylmethoxy-7H-purine;N-(7H-purin-6-yl)benzamide
CID 157753151

Frequently Asked Questions

What is the IUPAC name of dipotassium;bis(6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine);N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]heptanamide;bis(4-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1,1,1-trifluorobutan-2-one);heptanoic acid;hydride;oxido formate?
The IUPAC name of dipotassium;bis(6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine);N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]heptanamide;bis(4-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1,1,1-trifluorobutan-2-one);heptanoic acid;hydride;oxido formate (CID 160826468) is dipotassium;bis(6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine);N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]heptanamide;bis(4-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1,1,1-trifluorobutan-2-one);heptanoic acid;hydride;oxido formate.
What is the SMILES notation for dipotassium;bis(6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine);N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]heptanamide;bis(4-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1,1,1-trifluorobutan-2-one);heptanoic acid;hydride;oxido formate?
The canonical SMILES for dipotassium;bis(6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine);N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]heptanamide;bis(4-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1,1,1-trifluorobutan-2-one);heptanoic acid;hydride;oxido formate is CCCCCCC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.CCCCCCC(=O)O.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.Nc1nc(OCc2ccc(CCC(=O)C(F)(F)F)cc2)c2[nH]cnc2n1.Nc1nc(OCc2ccc(CCC(=O)C(F)(F)F)cc2)c2[nH]cnc2n1.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;bis(6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine);N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]heptanamide;bis(4-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1,1,1-trifluorobutan-2-one);heptanoic acid;hydride;oxido formate?
The InChIKey is OAIYRJREWODDJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H26N6O2.2C16H14F3N5O2.2C13H14N6O.C7H14O2.CH2O3.2K.H/c1-2-3-4-5-6-16(27)22-11-14-7-9-15(10-8-14)12-28-19-17-18(24-13-23-17)25-20(21)26-19;2*17-16(18,19)11(25)6-5-9-1-3-10(4-2-9)7-26-14-12-13(22-8-21-12)23-15(20)24-14;2*14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12;1-2-3-4-5-6-7(8)9;2-1-4-3;;;/h7-10,13H,2-6,11-12H2,1H3,(H,22,27)(H3,21,23,24,25,26);2*1-4,8H,5-7H2,(H3,20,21,22,23,24);2*1-4,7H,5-6,14H2,(H3,15,16,17,18,19);2-6H2,1H3,(H,8,9);1,3H;;;/q;;;;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;bis(6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine);N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]heptanamide;bis(4-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1,1,1-trifluorobutan-2-one);heptanoic acid;hydride;oxido formate?
dipotassium;bis(6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine);N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]heptanamide;bis(4-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1,1,1-trifluorobutan-2-one);heptanoic acid;hydride;oxido formate has a molecular weight of 1924.10 g/mol, XLogP of 4.80, 36 rotatable bonds, 14 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;bis(6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine);N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]heptanamide;bis(4-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1,1,1-trifluorobutan-2-one);heptanoic acid;hydride;oxido formate is sourced from PubChem (CID 160826468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).