9-[2-(2-adamantyl)ethyl]-N-benzyl-2-fluoropurin-6-amine;(2R)-2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]butan-1-ol;2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]butan-1-ol;N-benzyl-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-fluoro-N-[(4-fluorophenyl)methyl]-7H-purin-6-amine

C83H92ClF3N26O2 — CID 158361928

IUPAC9-[2-(2-adamantyl)ethyl]-N-benzyl-2-fluoropurin-6-amine;(2R)-2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]butan-1-ol;2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]butan-1-ol;N-benzyl-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-fluoro-N-[(4-fluorophenyl)methyl]-7H-purin-6-amine
SMILESCCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C)c2n1.CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C)c2n1.Clc1nc(NCc2ccccc2)c2cc[nH]c2n1.Fc1ccc(CNc2nc(F)nc3nc[nH]c23)cc1.Fc1nc(NCc2ccccc2)c2ncn(CCC3C4CC5CC(C4)CC3C5)c2n1
InChIInChI=1S/C24H28FN5.2C17H22N6O.C13H11ClN4.C12H9F2N5/c25-24-28-22(26-13-15-4-2-1-3-5-15)21-23(29-24)30(14-27-21)7-6-20-18-9-16-8-17(11-18)12-19(20)10-16;2*1-3-13(10-24)20-17-21-15(14-16(22-17)23(2)11-19-14)18-9-12-7-5-4-6-8-12;14-13-17-11-10(6-7-15-11)12(18-13)16-8-9-4-2-1-3-5-9;13-8-3-1-7(2-4-8)5-15-10-9-11(17-6-16-9)19-12(14)18-10/h1-5,14,16-20H,6-13H2,(H,26,28,29);2*4-8,11,13,24H,3,9-10H2,1-2H3,(H2,18,20,21,22);1-7H,8H2,(H2,15,16,17,18);1-4,6H,5H2,(H2,15,16,17,18,19)/t;13-;;;/m.1.../s1
InChIKeyGTORPTAJFCVDNI-QEANAVKHSA-N
MW1578.28 g/mol
LogP14.82
Rot. Bonds26

About 9-[2-(2-adamantyl)ethyl]-N-benzyl-2-fluoropurin-6-amine;(2R)-2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]butan-1-ol;2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]butan-1-ol;N-benzyl-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-fluoro-N-[(4-fluorophenyl)methyl]-7H-purin-6-amine

9-[2-(2-adamantyl)ethyl]-N-benzyl-2-fluoropurin-6-amine;(2R)-2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]butan-1-ol;2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]butan-1-ol;N-benzyl-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-fluoro-N-[(4-fluorophenyl)methyl]-7H-purin-6-amine (PubChem CID 158361928) has the molecular formula C83H92ClF3N26O2 and a molecular weight of 1578.28 g/mol. Its IUPAC name is 9-[2-(2-adamantyl)ethyl]-N-benzyl-2-fluoropurin-6-amine;(2R)-2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]butan-1-ol;2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]butan-1-ol;N-benzyl-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-fluoro-N-[(4-fluorophenyl)methyl]-7H-purin-6-amine.

Molecular Properties

Compound Name9-[2-(2-adamantyl)ethyl]-N-benzyl-2-fluoropurin-6-amine;(2R)-2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]butan-1-ol;2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]butan-1-ol;N-benzyl-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-fluoro-N-[(4-fluorophenyl)methyl]-7H-purin-6-amine
PubChem CID158361928
Molecular FormulaC83H92ClF3N26O2
Molecular Weight1578.28 g/mol
Exact Mass1576.75
IUPAC Name9-[2-(2-adamantyl)ethyl]-N-benzyl-2-fluoropurin-6-amine;(2R)-2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]butan-1-ol;2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]butan-1-ol;N-benzyl-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-fluoro-N-[(4-fluorophenyl)methyl]-7H-purin-6-amine
SMILESCCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C)c2n1.CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C)c2n1.Clc1nc(NCc2ccccc2)c2cc[nH]c2n1.Fc1ccc(CNc2nc(F)nc3nc[nH]c23)cc1.Fc1nc(NCc2ccccc2)c2ncn(CCC3C4CC5CC(C4)CC3C5)c2n1
InChIInChI=1S/C24H28FN5.2C17H22N6O.C13H11ClN4.C12H9F2N5/c25-24-28-22(26-13-15-4-2-1-3-5-15)21-23(29-24)30(14-27-21)7-6-20-18-9-16-8-17(11-18)12-19(20)10-16;2*1-3-13(10-24)20-17-21-15(14-16(22-17)23(2)11-19-14)18-9-12-7-5-4-6-8-12;14-13-17-11-10(6-7-15-11)12(18-13)16-8-9-4-2-1-3-5-9;13-8-3-1-7(2-4-8)5-15-10-9-11(17-6-16-9)19-12(14)18-10/h1-5,14,16-20H,6-13H2,(H,26,28,29);2*4-8,11,13,24H,3,9-10H2,1-2H3,(H2,18,20,21,22);1-7H,8H2,(H2,15,16,17,18);1-4,6H,5H2,(H2,15,16,17,18,19)/t;13-;;;/m.1.../s1
InChIKeyGTORPTAJFCVDNI-QEANAVKHSA-N
XLogP14.82
TPSA351.50 Ų
H-Bond Donors11
H-Bond Acceptors26
Rotatable Bonds26
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001578.28
LogP ≤ 514.82
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1026

Analyze 9-[2-(2-adamantyl)ethyl]-N-benzyl-2-fluoropurin-6-amine;(2R)-2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]butan-1-ol;2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]butan-1-ol;N-benzyl-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-fluoro-N-[(4-fluorophenyl)methyl]-7H-purin-6-amine with MolForge

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Related Compounds

2-[4-[1-(12-Fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)piperidin-4-yl]piperazin-1-yl]ethanol
CID 67320283
5-[2,6-bis[(3S)-3-methylmorpholin-4-yl]-7H-purin-8-yl]-1,3-dihydrobenzimidazol-2-one;(3S)-4-[2-(4,4-difluoropiperidin-1-yl)-8-(1H-indol-4-yl)-7H-purin-6-yl]-3-methylmorpholine
CID 88925583
1-[1-[[9-ethyl-2-(5-fluoroindol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-4-[[[1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-methylamino]methyl]pyrrolidin-2-one
CID 90775981
4-[3-fluoro-5-[2-[2-methyl-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]morpholine
CID 123836500
(2S)-2-[[2-amino-5-[[2-[4-[[2-amino-5-(2-phenylethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-[3-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-5-fluorophenyl]butan-1-ol
CID 126596173
3-(4-aminopiperidin-1-yl)-1-[2-fluoro-5-[4-[[3-(3-methylmorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-propan-2-ylpyrimidin-2-yl]phenyl]-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-amine
CID 139341083
3-[[6-[3-[4-[(3-carboxy-2-bicyclo[2.2.2]octanyl)amino]-5-phenylpyrrolo[3,2-d]pyrimidin-2-yl]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 149591510
2-[4-[3-[[2-[3-[3-[(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]phenyl]-9H-purin-6-yl]amino]phenyl]-6-(trifluoromethyl)-2-pyridinyl]-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine
CID 155249069
12-[4-[(4,4-Difluoropiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-(dimethylamino)prop-1-ynyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(2-piperidin-3-ylethynyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(2-piperidin-4-ylethynyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 157240072
CID 157458247
CID 157458247
bis((E)-4-(dimethylamino)-N-[5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide);(E)-4-(dimethylamino)-N-[5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]but-2-enamide;N-[5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide;bis(N-[3-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide)
CID 157535380
N-[(1-ethylpyrrolidin-2-yl)methyl]-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;2-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;(2R)-2-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methylbutan-1-ol;5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]pyrimidin-2-amine
CID 157582845

Frequently Asked Questions

What is the IUPAC name of 9-[2-(2-adamantyl)ethyl]-N-benzyl-2-fluoropurin-6-amine;(2R)-2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]butan-1-ol;2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]butan-1-ol;N-benzyl-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-fluoro-N-[(4-fluorophenyl)methyl]-7H-purin-6-amine?
The IUPAC name of 9-[2-(2-adamantyl)ethyl]-N-benzyl-2-fluoropurin-6-amine;(2R)-2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]butan-1-ol;2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]butan-1-ol;N-benzyl-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-fluoro-N-[(4-fluorophenyl)methyl]-7H-purin-6-amine (CID 158361928) is 9-[2-(2-adamantyl)ethyl]-N-benzyl-2-fluoropurin-6-amine;(2R)-2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]butan-1-ol;2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]butan-1-ol;N-benzyl-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-fluoro-N-[(4-fluorophenyl)methyl]-7H-purin-6-amine.
What is the SMILES notation for 9-[2-(2-adamantyl)ethyl]-N-benzyl-2-fluoropurin-6-amine;(2R)-2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]butan-1-ol;2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]butan-1-ol;N-benzyl-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-fluoro-N-[(4-fluorophenyl)methyl]-7H-purin-6-amine?
The canonical SMILES for 9-[2-(2-adamantyl)ethyl]-N-benzyl-2-fluoropurin-6-amine;(2R)-2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]butan-1-ol;2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]butan-1-ol;N-benzyl-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-fluoro-N-[(4-fluorophenyl)methyl]-7H-purin-6-amine is CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C)c2n1.CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C)c2n1.Clc1nc(NCc2ccccc2)c2cc[nH]c2n1.Fc1ccc(CNc2nc(F)nc3nc[nH]c23)cc1.Fc1nc(NCc2ccccc2)c2ncn(CCC3C4CC5CC(C4)CC3C5)c2n1.
What is the InChIKey of 9-[2-(2-adamantyl)ethyl]-N-benzyl-2-fluoropurin-6-amine;(2R)-2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]butan-1-ol;2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]butan-1-ol;N-benzyl-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-fluoro-N-[(4-fluorophenyl)methyl]-7H-purin-6-amine?
The InChIKey is GTORPTAJFCVDNI-QEANAVKHSA-N. The full InChI is InChI=1S/C24H28FN5.2C17H22N6O.C13H11ClN4.C12H9F2N5/c25-24-28-22(26-13-15-4-2-1-3-5-15)21-23(29-24)30(14-27-21)7-6-20-18-9-16-8-17(11-18)12-19(20)10-16;2*1-3-13(10-24)20-17-21-15(14-16(22-17)23(2)11-19-14)18-9-12-7-5-4-6-8-12;14-13-17-11-10(6-7-15-11)12(18-13)16-8-9-4-2-1-3-5-9;13-8-3-1-7(2-4-8)5-15-10-9-11(17-6-16-9)19-12(14)18-10/h1-5,14,16-20H,6-13H2,(H,26,28,29);2*4-8,11,13,24H,3,9-10H2,1-2H3,(H2,18,20,21,22);1-7H,8H2,(H2,15,16,17,18);1-4,6H,5H2,(H2,15,16,17,18,19)/t;13-;;;/m.1.../s1.
What are the key properties of 9-[2-(2-adamantyl)ethyl]-N-benzyl-2-fluoropurin-6-amine;(2R)-2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]butan-1-ol;2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]butan-1-ol;N-benzyl-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-fluoro-N-[(4-fluorophenyl)methyl]-7H-purin-6-amine?
9-[2-(2-adamantyl)ethyl]-N-benzyl-2-fluoropurin-6-amine;(2R)-2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]butan-1-ol;2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]butan-1-ol;N-benzyl-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-fluoro-N-[(4-fluorophenyl)methyl]-7H-purin-6-amine has a molecular weight of 1578.28 g/mol, XLogP of 14.82, 26 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2-adamantyl)ethyl]-N-benzyl-2-fluoropurin-6-amine;(2R)-2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]butan-1-ol;2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]butan-1-ol;N-benzyl-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-fluoro-N-[(4-fluorophenyl)methyl]-7H-purin-6-amine is sourced from PubChem (CID 158361928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).