N-(furan-2-ylmethyl)-2-phenyl-7H-purin-6-amine;3-[(7H-purin-6-ylamino)methyl]benzoic acid;N-(2-pyridin-3-ylethyl)-7H-purin-6-amine;N-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine

C54H46F3N21O3 — CID 162055386

IUPACN-(furan-2-ylmethyl)-2-phenyl-7H-purin-6-amine;3-[(7H-purin-6-ylamino)methyl]benzoic acid;N-(2-pyridin-3-ylethyl)-7H-purin-6-amine;N-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine
SMILESFC(F)(F)c1ccc(CNc2ncnc3nc[nH]c23)cc1.O=C(O)c1cccc(CNc2ncnc3nc[nH]c23)c1.c1ccc(-c2nc(NCc3ccco3)c3[nH]cnc3n2)cc1.c1cncc(CCNc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C16H13N5O.C13H10F3N5.C13H11N5O2.C12H12N6/c1-2-5-11(6-3-1)14-20-15(13-16(21-14)19-10-18-13)17-9-12-7-4-8-22-12;14-13(15,16)9-3-1-8(2-4-9)5-17-11-10-12(19-6-18-10)21-7-20-11;19-13(20)9-3-1-2-8(4-9)5-14-11-10-12(16-6-15-10)18-7-17-11;1-2-9(6-13-4-1)3-5-14-11-10-12(16-7-15-10)18-8-17-11/h1-8,10H,9H2,(H2,17,18,19,20,21);1-4,6-7H,5H2,(H2,17,18,19,20,21);1-4,6-7H,5H2,(H,19,20)(H2,14,15,16,17,18);1-2,4,6-8H,3,5H2,(H2,14,15,16,17,18)
InChIKeyYZCKOCJIUGIDCK-UHFFFAOYSA-N
MW1094.10 g/mol
LogP9.27
Rot. Bonds15

About N-(furan-2-ylmethyl)-2-phenyl-7H-purin-6-amine;3-[(7H-purin-6-ylamino)methyl]benzoic acid;N-(2-pyridin-3-ylethyl)-7H-purin-6-amine;N-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine

N-(furan-2-ylmethyl)-2-phenyl-7H-purin-6-amine;3-[(7H-purin-6-ylamino)methyl]benzoic acid;N-(2-pyridin-3-ylethyl)-7H-purin-6-amine;N-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine (PubChem CID 162055386) has the molecular formula C54H46F3N21O3 and a molecular weight of 1094.10 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-phenyl-7H-purin-6-amine;3-[(7H-purin-6-ylamino)methyl]benzoic acid;N-(2-pyridin-3-ylethyl)-7H-purin-6-amine;N-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-phenyl-7H-purin-6-amine;3-[(7H-purin-6-ylamino)methyl]benzoic acid;N-(2-pyridin-3-ylethyl)-7H-purin-6-amine;N-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine
PubChem CID162055386
Molecular FormulaC54H46F3N21O3
Molecular Weight1094.10 g/mol
Exact Mass1093.40
IUPAC NameN-(furan-2-ylmethyl)-2-phenyl-7H-purin-6-amine;3-[(7H-purin-6-ylamino)methyl]benzoic acid;N-(2-pyridin-3-ylethyl)-7H-purin-6-amine;N-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine
SMILESFC(F)(F)c1ccc(CNc2ncnc3nc[nH]c23)cc1.O=C(O)c1cccc(CNc2ncnc3nc[nH]c23)c1.c1ccc(-c2nc(NCc3ccco3)c3[nH]cnc3n2)cc1.c1cncc(CCNc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C16H13N5O.C13H10F3N5.C13H11N5O2.C12H12N6/c1-2-5-11(6-3-1)14-20-15(13-16(21-14)19-10-18-13)17-9-12-7-4-8-22-12;14-13(15,16)9-3-1-8(2-4-9)5-17-11-10-12(19-6-18-10)21-7-20-11;19-13(20)9-3-1-2-8(4-9)5-14-11-10-12(16-6-15-10)18-7-17-11;1-2-9(6-13-4-1)3-5-14-11-10-12(16-7-15-10)18-8-17-11/h1-8,10H,9H2,(H2,17,18,19,20,21);1-4,6-7H,5H2,(H2,17,18,19,20,21);1-4,6-7H,5H2,(H,19,20)(H2,14,15,16,17,18);1-2,4,6-8H,3,5H2,(H2,14,15,16,17,18)
InChIKeyYZCKOCJIUGIDCK-UHFFFAOYSA-N
XLogP9.27
TPSA329.29 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001094.10
LogP ≤ 59.27
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Analyze N-(furan-2-ylmethyl)-2-phenyl-7H-purin-6-amine;3-[(7H-purin-6-ylamino)methyl]benzoic acid;N-(2-pyridin-3-ylethyl)-7H-purin-6-amine;N-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine with MolForge

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Related Compounds

furan-2-yl-[4-[[5-[3-[3-[2-[[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-5-phenyl-1H-imidazol-4-yl]phenyl]phenyl]-4-[3-[3-[2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]-4-phenyl-1,3-oxazol-5-yl]phenyl]phenyl]-1,3-oxazol-2-yl]methyl]piperazin-1-yl]methanone
CID 126495143
3-[[5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 135136855
(2S)-3-[[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 135136961
ethyl 4-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]piperidine-1-carboxylate;4-[5-(4-fluorophenyl)-3-(furan-2-ylmethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;4-[5-(4-fluorophenyl)-3-(furan-3-ylmethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;4-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]-N,N-dimethylcyclohexan-1-amine;4-[5-(4-fluorophenyl)-3-[3-(trifluoromethoxy)propyl]imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 158403835
N-(furan-2-ylmethyl)-5H-cyclopenta[d]pyrimidin-4-amine;N-(furan-2-ylmethyl)-9-methylpurin-6-amine;6-N-(furan-2-ylmethyl)-2-N-methyl-7H-purine-2,6-diamine;N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-7H-purin-6-amine;N-[2-(trifluoromethyl)phenyl]-7H-purin-6-amine
CID 159984627
4-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]morpholine;[4-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone;1-(1H-benzimidazol-2-ylmethyl)-2-(2,5-dihydropyrrol-1-ylmethyl)benzimidazole;1-(1H-benzimidazol-2-ylmethyl)-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzimidazole;methyl 3-(1H-benzimidazol-2-ylmethyl)-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylate
CID 160351649
12-(3,4-Difluorophenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(2-ethylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(4-ethylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(2-fluorophenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(furan-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(2-methylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(trifluoromethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 160564823
2-bromo-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-N-(furan-2-ylmethyl)-8-(oxetan-3-yloxy)-7H-purin-6-amine;2-chloro-N-(furan-2-ylmethyl)-8-(2,2,2-trifluoroethoxy)-7H-purin-6-amine;2-chloro-N-[(3-methyl-4-pyridinyl)methyl]-7H-purin-6-amine;2-chloro-8-N-(oxetan-3-yl)-6-N-(pyrimidin-4-ylmethyl)-7H-purine-6,8-diamine
CID 161165918
3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 161289117
4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(methoxymethyl)phenyl]ethyl]pyrimidine;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]cyclohexyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]pyrimidine;5-fluoro-6-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]-N-[(6-methyl-3-pyridinyl)methyl]pyrimidin-4-amine
CID 162074062
(2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 162119306
3-cyclohexyl-3-[[5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]-2-methylpropanoic acid
CID 169679294

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-phenyl-7H-purin-6-amine;3-[(7H-purin-6-ylamino)methyl]benzoic acid;N-(2-pyridin-3-ylethyl)-7H-purin-6-amine;N-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine?
The IUPAC name of N-(furan-2-ylmethyl)-2-phenyl-7H-purin-6-amine;3-[(7H-purin-6-ylamino)methyl]benzoic acid;N-(2-pyridin-3-ylethyl)-7H-purin-6-amine;N-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine (CID 162055386) is N-(furan-2-ylmethyl)-2-phenyl-7H-purin-6-amine;3-[(7H-purin-6-ylamino)methyl]benzoic acid;N-(2-pyridin-3-ylethyl)-7H-purin-6-amine;N-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-phenyl-7H-purin-6-amine;3-[(7H-purin-6-ylamino)methyl]benzoic acid;N-(2-pyridin-3-ylethyl)-7H-purin-6-amine;N-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine?
The canonical SMILES for N-(furan-2-ylmethyl)-2-phenyl-7H-purin-6-amine;3-[(7H-purin-6-ylamino)methyl]benzoic acid;N-(2-pyridin-3-ylethyl)-7H-purin-6-amine;N-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine is FC(F)(F)c1ccc(CNc2ncnc3nc[nH]c23)cc1.O=C(O)c1cccc(CNc2ncnc3nc[nH]c23)c1.c1ccc(-c2nc(NCc3ccco3)c3[nH]cnc3n2)cc1.c1cncc(CCNc2ncnc3nc[nH]c23)c1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-phenyl-7H-purin-6-amine;3-[(7H-purin-6-ylamino)methyl]benzoic acid;N-(2-pyridin-3-ylethyl)-7H-purin-6-amine;N-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine?
The InChIKey is YZCKOCJIUGIDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O.C13H10F3N5.C13H11N5O2.C12H12N6/c1-2-5-11(6-3-1)14-20-15(13-16(21-14)19-10-18-13)17-9-12-7-4-8-22-12;14-13(15,16)9-3-1-8(2-4-9)5-17-11-10-12(19-6-18-10)21-7-20-11;19-13(20)9-3-1-2-8(4-9)5-14-11-10-12(16-6-15-10)18-7-17-11;1-2-9(6-13-4-1)3-5-14-11-10-12(16-7-15-10)18-8-17-11/h1-8,10H,9H2,(H2,17,18,19,20,21);1-4,6-7H,5H2,(H2,17,18,19,20,21);1-4,6-7H,5H2,(H,19,20)(H2,14,15,16,17,18);1-2,4,6-8H,3,5H2,(H2,14,15,16,17,18).
What are the key properties of N-(furan-2-ylmethyl)-2-phenyl-7H-purin-6-amine;3-[(7H-purin-6-ylamino)methyl]benzoic acid;N-(2-pyridin-3-ylethyl)-7H-purin-6-amine;N-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine?
N-(furan-2-ylmethyl)-2-phenyl-7H-purin-6-amine;3-[(7H-purin-6-ylamino)methyl]benzoic acid;N-(2-pyridin-3-ylethyl)-7H-purin-6-amine;N-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine has a molecular weight of 1094.10 g/mol, XLogP of 9.27, 15 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-phenyl-7H-purin-6-amine;3-[(7H-purin-6-ylamino)methyl]benzoic acid;N-(2-pyridin-3-ylethyl)-7H-purin-6-amine;N-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine is sourced from PubChem (CID 162055386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).