8-(cyclobutylmethoxy)-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3-methylphenyl)methyl]-7H-purin-6-amine;N-[2-[2-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-amine

C52H51F3N20O2S — CID 159507027

IUPAC8-(cyclobutylmethoxy)-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3-methylphenyl)methyl]-7H-purin-6-amine;N-[2-[2-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-amine
SMILESCc1cccc(CNc2ncnc3nc[nH]c23)c1.FC(F)(F)c1ccccc1CCNc1ncnc2nc[nH]c12.c1coc(CNc2ncnc3[nH]ccc23)c1.c1csc(CNc2ncnc3nc(OCC4CCC4)[nH]c23)n1
InChIInChI=1S/C14H12F3N5.C14H16N6OS.C13H13N5.C11H10N4O/c15-14(16,17)10-4-2-1-3-9(10)5-6-18-12-11-13(20-7-19-11)22-8-21-12;1-2-9(3-1)7-21-14-19-11-12(17-8-18-13(11)20-14)16-6-10-15-4-5-22-10;1-9-3-2-4-10(5-9)6-14-12-11-13(16-7-15-11)18-8-17-12;1-2-8(16-5-1)6-13-11-9-3-4-12-10(9)14-7-15-11/h1-4,7-8H,5-6H2,(H2,18,19,20,21,22);4-5,8-9H,1-3,6-7H2,(H2,16,17,18,19,20);2-5,7-8H,6H2,1H3,(H2,14,15,16,17,18);1-5,7H,6H2,(H2,12,13,14,15)
InChIKeyMACVTJINVHQANE-UHFFFAOYSA-N
MW1077.18 g/mol
LogP10.06
Rot. Bonds16

About 8-(cyclobutylmethoxy)-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3-methylphenyl)methyl]-7H-purin-6-amine;N-[2-[2-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-amine

8-(cyclobutylmethoxy)-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3-methylphenyl)methyl]-7H-purin-6-amine;N-[2-[2-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-amine (PubChem CID 159507027) has the molecular formula C52H51F3N20O2S and a molecular weight of 1077.18 g/mol. Its IUPAC name is 8-(cyclobutylmethoxy)-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3-methylphenyl)methyl]-7H-purin-6-amine;N-[2-[2-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound Name8-(cyclobutylmethoxy)-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3-methylphenyl)methyl]-7H-purin-6-amine;N-[2-[2-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-amine
PubChem CID159507027
Molecular FormulaC52H51F3N20O2S
Molecular Weight1077.18 g/mol
Exact Mass1076.42
IUPAC Name8-(cyclobutylmethoxy)-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3-methylphenyl)methyl]-7H-purin-6-amine;N-[2-[2-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-amine
SMILESCc1cccc(CNc2ncnc3nc[nH]c23)c1.FC(F)(F)c1ccccc1CCNc1ncnc2nc[nH]c12.c1coc(CNc2ncnc3[nH]ccc23)c1.c1csc(CNc2ncnc3nc(OCC4CCC4)[nH]c23)n1
InChIInChI=1S/C14H12F3N5.C14H16N6OS.C13H13N5.C11H10N4O/c15-14(16,17)10-4-2-1-3-9(10)5-6-18-12-11-13(20-7-19-11)22-8-21-12;1-2-9(3-1)7-21-14-19-11-12(17-8-18-13(11)20-14)16-6-10-15-4-5-22-10;1-9-3-2-4-10(5-9)6-14-12-11-13(16-7-15-11)18-8-17-12;1-2-8(16-5-1)6-13-11-9-3-4-12-10(9)14-7-15-11/h1-4,7-8H,5-6H2,(H2,18,19,20,21,22);4-5,8-9H,1-3,6-7H2,(H2,16,17,18,19,20);2-5,7-8H,6H2,1H3,(H2,14,15,16,17,18);1-5,7H,6H2,(H2,12,13,14,15)
InChIKeyMACVTJINVHQANE-UHFFFAOYSA-N
XLogP10.06
TPSA288.33 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001077.18
LogP ≤ 510.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Analyze 8-(cyclobutylmethoxy)-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3-methylphenyl)methyl]-7H-purin-6-amine;N-[2-[2-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-amine with MolForge

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Launch Full Analysis

Related Compounds

8-(azetidin-3-yloxy)-2-chloro-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(cyclopentylmethoxy)-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine;5-chloro-N-(pyrimidin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;2-chloro-N-(pyrimidin-4-ylmethyl)-8-(2,2,2-trifluoroethoxy)-7H-purin-6-amine;2-chloro-8-(1,3-thiazol-2-ylmethoxy)-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine
CID 158402992
N-(furan-2-ylmethyl)-2-methyl-7H-purin-6-amine;N-(furan-2-ylmethyl)-2-(trifluoromethyl)-7H-purin-6-amine;N-[(2-methylpyrazol-3-yl)methyl]-7H-purin-6-amine;4-[(7H-purin-6-ylamino)methyl]benzonitrile;N-(1,3-thiazol-5-ylmethyl)-7H-purin-6-amine
CID 159208500
2-chloro-N-(furan-2-ylmethyl)-8-methoxy-7H-purin-6-amine;2-chloro-N-(furan-2-ylmethyl)-8-propan-2-yloxy-7H-purin-6-amine;2-chloro-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-N-(furan-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-N-(furan-2-ylmethyl)-8-(2,2,2-trifluoroethoxy)-7H-purin-6-amine;2-chloro-N-(pyridin-4-ylmethyl)-7H-purin-6-amine;2-chloro-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine
CID 160248012
2-chloro-8-[(3,3-difluorocyclobutyl)methoxy]-N-(thiophen-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2,2-difluoroethoxy)-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2,2-difluoropropoxy)-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine;2-[(2-chloro-8-methoxy-7H-purin-6-yl)-(1,3-thiazol-2-ylmethyl)amino]ethanol;8-methoxy-6-(1,3-thiazol-2-ylmethylamino)-7H-purine-2-carbonitrile
CID 160682667
8-but-2-ynoxy-2-chloro-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2-cyclopropylethoxy)-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-[(3,3-difluorocyclobutyl)methoxy]-N-(1,3-thiazol-4-ylmethyl)-7H-purin-6-amine;2-chloro-N-[(2-fluoro-4-pyridinyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-8-pent-3-ynoxy-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine
CID 160987966
2-chloro-8-(2,2-difluoropropoxy)-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-[(2-chloro-8-propoxy-7H-purin-6-yl)-(1,3-thiazol-2-ylmethyl)amino]ethanol;2-chloro-8-propoxy-N-(1,3-thiazol-4-ylmethyl)-7H-purin-6-amine;2-chloro-N-(1,3-thiazol-4-ylmethyl)-8-(2,2,2-trifluoroethoxy)-7H-purin-6-amine;2-chloro-N-(1,3-thiazol-2-ylmethyl)-8-(3,3,3-trifluoropropoxy)-7H-purin-6-amine
CID 161163561
4-[5-[3-[2-[4-[3-[3-[3-(1H-imidazol-2-yl)-1H-pyrrol-2-yl]thiophen-2-yl]furan-2-yl]-1,3-thiazol-2-yl]piperazin-1-yl]oxan-2-yl]-2-piperidin-1-yl-2-(1,3-thiazolidin-2-yl)pyrrolidin-3-yl]-3-(2-quinazolin-2-yl-1,3-oxazolidin-2-yl)morpholine
CID 123776950
2-chloro-8-cyclobutyloxy-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-ethoxy-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine;2-chloro-N-methyl-6-(pyrimidin-4-ylmethylamino)-7H-purine-8-carboxamide;2-chloro-4-(pyridin-4-ylmethylamino)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;5-chloro-N-(pyridin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 157257907
cumene;1-methyl-2-propan-2-ylpyrrole;1-methyl-3-propan-2-ylpyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-yl-1,3-oxazole;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;2-propan-2-ylpyrazine;6-propan-2-ylpyridin-2-amine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene
CID 157298778
5-methyl-5H-cyclopenta[c]pyridin-1-amine;6-methyl-5H-cyclopenta[c]pyridin-1-amine;7-methyl-5H-cyclopenta[c]pyridin-1-amine;5-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-amine;6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-amine;7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-amine;2-methylfuro[2,3-c]pyridin-7-amine;3-methylfuro[2,3-c]pyridin-7-amine;2-methyl-1H-imidazo[4,5-c]pyridin-4-amine;1-methylpyrrolo[3,2-c]pyridin-4-amine;bis(2-methyl-1H-pyrrolo[2,3-c]pyridin-7-amine);2-methyl-1H-pyrrolo[3,2-c]pyridin-4-amine;bis(3-methyl-1H-pyrrolo[2,3-c]pyridin-7-amine);2-methyl-1H-pyrrolo[2,3-c]pyridine;2-methyl-1H-pyrrolo[3,2-c]pyridine;3-methyl-1H-pyrrolo[2,3-c]pyridine;3-methyl-1H-pyrrolo[3,2-c]pyridine;2-methylthieno[2,3-c]pyridin-7-amine;2-methylthieno[3,2-c]pyridin-4-amine;3-methylthieno[2,3-c]pyridin-7-amine
CID 157409239
5-methyl-5H-cyclopenta[c]pyridin-1-amine;7-methyl-5H-cyclopenta[c]pyridin-1-amine;2-methylfuro[2,3-c]pyridin-7-amine;3-methylfuro[2,3-c]pyridin-7-amine;bis(2-methyl-1H-imidazo[4,5-c]pyridin-4-amine);2-methyl-1H-pyrrolo[2,3-c]pyridin-7-amine;2-methyl-1H-pyrrolo[3,2-c]pyridin-4-amine;3-methyl-1H-pyrrolo[2,3-c]pyridin-7-amine;2-methyl-1H-pyrrolo[2,3-c]pyridine;2-methyl-1H-pyrrolo[3,2-c]pyridine;3-methyl-1H-pyrrolo[2,3-c]pyridine;3-methyl-1H-pyrrolo[3,2-c]pyridine;2-methylthieno[2,3-c]pyridin-7-amine;2-methylthieno[3,2-c]pyridin-4-amine;3-methylthieno[2,3-c]pyridin-7-amine
CID 157587435
anthracene;benzene;benzhydrylbenzene;benzo[a]pyrene;1-benzothiophene;9bH-phenalene;chrysene;17H-cyclopenta[a]phenanthrene;furan;1H-imidazo[4,5-b]pyridine;1H-imidazole;1H-indene;1H-indole;isoquinoline;naphthalene;1,3-oxazole;perylene;phenanthrene;7H-purine;pyrazine;pyrene;pyridine;pyrimidine;1H-pyrrole;quinoline;tetracene;1,3-thiazole;thiophene;1,3,5-triazine
CID 157587586

Frequently Asked Questions

What is the IUPAC name of 8-(cyclobutylmethoxy)-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3-methylphenyl)methyl]-7H-purin-6-amine;N-[2-[2-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-amine?
The IUPAC name of 8-(cyclobutylmethoxy)-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3-methylphenyl)methyl]-7H-purin-6-amine;N-[2-[2-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-amine (CID 159507027) is 8-(cyclobutylmethoxy)-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3-methylphenyl)methyl]-7H-purin-6-amine;N-[2-[2-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for 8-(cyclobutylmethoxy)-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3-methylphenyl)methyl]-7H-purin-6-amine;N-[2-[2-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-amine?
The canonical SMILES for 8-(cyclobutylmethoxy)-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3-methylphenyl)methyl]-7H-purin-6-amine;N-[2-[2-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-amine is Cc1cccc(CNc2ncnc3nc[nH]c23)c1.FC(F)(F)c1ccccc1CCNc1ncnc2nc[nH]c12.c1coc(CNc2ncnc3[nH]ccc23)c1.c1csc(CNc2ncnc3nc(OCC4CCC4)[nH]c23)n1.
What is the InChIKey of 8-(cyclobutylmethoxy)-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3-methylphenyl)methyl]-7H-purin-6-amine;N-[2-[2-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-amine?
The InChIKey is MACVTJINVHQANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5.C14H16N6OS.C13H13N5.C11H10N4O/c15-14(16,17)10-4-2-1-3-9(10)5-6-18-12-11-13(20-7-19-11)22-8-21-12;1-2-9(3-1)7-21-14-19-11-12(17-8-18-13(11)20-14)16-6-10-15-4-5-22-10;1-9-3-2-4-10(5-9)6-14-12-11-13(16-7-15-11)18-8-17-12;1-2-8(16-5-1)6-13-11-9-3-4-12-10(9)14-7-15-11/h1-4,7-8H,5-6H2,(H2,18,19,20,21,22);4-5,8-9H,1-3,6-7H2,(H2,16,17,18,19,20);2-5,7-8H,6H2,1H3,(H2,14,15,16,17,18);1-5,7H,6H2,(H2,12,13,14,15).
What are the key properties of 8-(cyclobutylmethoxy)-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3-methylphenyl)methyl]-7H-purin-6-amine;N-[2-[2-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-amine?
8-(cyclobutylmethoxy)-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3-methylphenyl)methyl]-7H-purin-6-amine;N-[2-[2-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-amine has a molecular weight of 1077.18 g/mol, XLogP of 10.06, 16 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclobutylmethoxy)-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3-methylphenyl)methyl]-7H-purin-6-amine;N-[2-[2-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 159507027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).