2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolane-3,4-diol;7-methyl-N-[4-(trifluoromethoxy)phenyl]purin-6-amine;9-methyl-N-[4-(trifluoromethoxy)phenyl]purin-6-amine;9-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethoxy)phenyl]purin-6-amine

C61H55F12N21O9 — CID 158068770

IUPAC2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolane-3,4-diol;7-methyl-N-[4-(trifluoromethoxy)phenyl]purin-6-amine;9-methyl-N-[4-(trifluoromethoxy)phenyl]purin-6-amine;9-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethoxy)phenyl]purin-6-amine
SMILESCn1cnc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc21.Cn1cnc2ncnc(Nc3ccc(OC(F)(F)F)cc3)c21.FC(F)(F)Oc1ccc(Nc2ncnc3c2ncn3CCN2CCOCC2)cc1.OCC1OC(n2cnc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc32)C(O)C1O
InChIInChI=1S/C18H19F3N6O2.C17H16F3N5O5.2C13H10F3N5O/c19-18(20,21)29-14-3-1-13(2-4-14)25-16-15-17(23-11-22-16)27(12-24-15)6-5-26-7-9-28-10-8-26;18-17(19,20)30-9-3-1-8(2-4-9)24-14-11-15(22-6-21-14)25(7-23-11)16-13(28)12(27)10(5-26)29-16;1-21-7-19-11-10(21)12(18-6-17-11)20-8-2-4-9(5-3-8)22-13(14,15)16;1-21-7-19-10-11(17-6-18-12(10)21)20-8-2-4-9(5-3-8)22-13(14,15)16/h1-4,11-12H,5-10H2,(H,22,23,25);1-4,6-7,10,12-13,16,26-28H,5H2,(H,21,22,24);2*2-7H,1H3,(H,17,18,20)
InChIKeyFLOHXUHEEJJKLY-UHFFFAOYSA-N
MW1454.22 g/mol
LogP9.89
Rot. Bonds17

About 2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolane-3,4-diol;7-methyl-N-[4-(trifluoromethoxy)phenyl]purin-6-amine;9-methyl-N-[4-(trifluoromethoxy)phenyl]purin-6-amine;9-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethoxy)phenyl]purin-6-amine

2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolane-3,4-diol;7-methyl-N-[4-(trifluoromethoxy)phenyl]purin-6-amine;9-methyl-N-[4-(trifluoromethoxy)phenyl]purin-6-amine;9-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethoxy)phenyl]purin-6-amine (PubChem CID 158068770) has the molecular formula C61H55F12N21O9 and a molecular weight of 1454.22 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolane-3,4-diol;7-methyl-N-[4-(trifluoromethoxy)phenyl]purin-6-amine;9-methyl-N-[4-(trifluoromethoxy)phenyl]purin-6-amine;9-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethoxy)phenyl]purin-6-amine.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolane-3,4-diol;7-methyl-N-[4-(trifluoromethoxy)phenyl]purin-6-amine;9-methyl-N-[4-(trifluoromethoxy)phenyl]purin-6-amine;9-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethoxy)phenyl]purin-6-amine
PubChem CID158068770
Molecular FormulaC61H55F12N21O9
Molecular Weight1454.22 g/mol
Exact Mass1453.43
IUPAC Name2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolane-3,4-diol;7-methyl-N-[4-(trifluoromethoxy)phenyl]purin-6-amine;9-methyl-N-[4-(trifluoromethoxy)phenyl]purin-6-amine;9-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethoxy)phenyl]purin-6-amine
SMILESCn1cnc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc21.Cn1cnc2ncnc(Nc3ccc(OC(F)(F)F)cc3)c21.FC(F)(F)Oc1ccc(Nc2ncnc3c2ncn3CCN2CCOCC2)cc1.OCC1OC(n2cnc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc32)C(O)C1O
InChIInChI=1S/C18H19F3N6O2.C17H16F3N5O5.2C13H10F3N5O/c19-18(20,21)29-14-3-1-13(2-4-14)25-16-15-17(23-11-22-16)27(12-24-15)6-5-26-7-9-28-10-8-26;18-17(19,20)30-9-3-1-8(2-4-9)24-14-11-15(22-6-21-14)25(7-23-11)16-13(28)12(27)10(5-26)29-16;1-21-7-19-11-10(21)12(18-6-17-11)20-8-2-4-9(5-3-8)22-13(14,15)16;1-21-7-19-10-11(17-6-18-12(10)21)20-8-2-4-9(5-3-8)22-13(14,15)16/h1-4,11-12H,5-10H2,(H,22,23,25);1-4,6-7,10,12-13,16,26-28H,5H2,(H,21,22,24);2*2-7H,1H3,(H,17,18,20)
InChIKeyFLOHXUHEEJJKLY-UHFFFAOYSA-N
XLogP9.89
TPSA341.83 Ų
H-Bond Donors7
H-Bond Acceptors30
Rotatable Bonds17
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001454.22
LogP ≤ 59.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1030

Analyze 2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolane-3,4-diol;7-methyl-N-[4-(trifluoromethoxy)phenyl]purin-6-amine;9-methyl-N-[4-(trifluoromethoxy)phenyl]purin-6-amine;9-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethoxy)phenyl]purin-6-amine with MolForge

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Related Compounds

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(4-methoxyphenylamino)-9H-purin-9-yl)tetrahydrofuran-3,4-diol
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US9670214, Table 11.3
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(2R,5R)-2-(hydroxymethyl)-5-[6-(4-methoxyanilino)purin-9-yl]oxolane-3,4-diol
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2-(Hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolane-3,4-diol
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(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolane-3,4-diol
CID 117986327
(2R,3S)-2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolan-3-ol
CID 138567592
2-[[6-[4-(difluoromethoxy)anilino]-2-(2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]ethanol;N-[4-(difluoromethoxy)phenyl]-2-[6-methoxy-2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine;N-[4-(difluoromethoxy)phenyl]-2-[2-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-amine;N-(4-methoxyphenyl)-2-[6-methoxy-2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine
CID 158277022
bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4,6-difluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-(4,5,6-trifluoro-1H-benzimidazol-2-yl)butyl]amino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol
CID 158308871
9-(2,4-dimethoxypyrimidin-5-yl)-N-methyl-2-(trifluoromethyl)purin-6-amine;9-(2-methoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine;9-(4-methoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine
CID 159505965
N-[4-(difluoromethoxy)phenyl]-6-(2-methylindol-1-yl)pyrazin-2-amine;4-N-(2-methoxyethyl)-6-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,4-diamine;6-(2-methylindol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;2-[[2-[4-(trifluoromethyl)anilino]-6-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-4-pyridinyl]amino]ethanol
CID 159592155
2-[[2-[4-(difluoromethoxy)anilino]-6-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-4-pyridinyl]amino]ethanol;2-N-[4-(difluoromethoxy)phenyl]-4-N-(2-methoxyethyl)-6-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyridine-2,4-diamine;N-[4-(difluoromethoxy)phenyl]-4-nitro-6-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyridin-2-amine;2-N-[4-(difluoromethoxy)phenyl]-6-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyridine-2,4-diamine
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2-(6-Aminopurin-9-yl)-5-[[2-(2,6-dimethylcarbazol-9-yl)ethylamino]methyl]oxolane-3,4-diol;2-(6-aminopurin-9-yl)-5-[[2-(2-fluoro-6-methylcarbazol-9-yl)ethylamino]methyl]oxolane-3,4-diol;2-(6-aminopurin-9-yl)-5-[[2-(5-methoxy-2-methylcarbazol-9-yl)ethylamino]methyl]oxolane-3,4-diol;2-(6-aminopurin-9-yl)-5-[[2-(3-methylcarbazol-9-yl)ethylamino]methyl]oxolane-3,4-diol;2-(6-aminopurin-9-yl)-5-[[2-[6-methyl-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol
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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolane-3,4-diol;7-methyl-N-[4-(trifluoromethoxy)phenyl]purin-6-amine;9-methyl-N-[4-(trifluoromethoxy)phenyl]purin-6-amine;9-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethoxy)phenyl]purin-6-amine?
The IUPAC name of 2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolane-3,4-diol;7-methyl-N-[4-(trifluoromethoxy)phenyl]purin-6-amine;9-methyl-N-[4-(trifluoromethoxy)phenyl]purin-6-amine;9-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethoxy)phenyl]purin-6-amine (CID 158068770) is 2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolane-3,4-diol;7-methyl-N-[4-(trifluoromethoxy)phenyl]purin-6-amine;9-methyl-N-[4-(trifluoromethoxy)phenyl]purin-6-amine;9-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethoxy)phenyl]purin-6-amine.
What is the SMILES notation for 2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolane-3,4-diol;7-methyl-N-[4-(trifluoromethoxy)phenyl]purin-6-amine;9-methyl-N-[4-(trifluoromethoxy)phenyl]purin-6-amine;9-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethoxy)phenyl]purin-6-amine?
The canonical SMILES for 2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolane-3,4-diol;7-methyl-N-[4-(trifluoromethoxy)phenyl]purin-6-amine;9-methyl-N-[4-(trifluoromethoxy)phenyl]purin-6-amine;9-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethoxy)phenyl]purin-6-amine is Cn1cnc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc21.Cn1cnc2ncnc(Nc3ccc(OC(F)(F)F)cc3)c21.FC(F)(F)Oc1ccc(Nc2ncnc3c2ncn3CCN2CCOCC2)cc1.OCC1OC(n2cnc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc32)C(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolane-3,4-diol;7-methyl-N-[4-(trifluoromethoxy)phenyl]purin-6-amine;9-methyl-N-[4-(trifluoromethoxy)phenyl]purin-6-amine;9-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethoxy)phenyl]purin-6-amine?
The InChIKey is FLOHXUHEEJJKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O2.C17H16F3N5O5.2C13H10F3N5O/c19-18(20,21)29-14-3-1-13(2-4-14)25-16-15-17(23-11-22-16)27(12-24-15)6-5-26-7-9-28-10-8-26;18-17(19,20)30-9-3-1-8(2-4-9)24-14-11-15(22-6-21-14)25(7-23-11)16-13(28)12(27)10(5-26)29-16;1-21-7-19-11-10(21)12(18-6-17-11)20-8-2-4-9(5-3-8)22-13(14,15)16;1-21-7-19-10-11(17-6-18-12(10)21)20-8-2-4-9(5-3-8)22-13(14,15)16/h1-4,11-12H,5-10H2,(H,22,23,25);1-4,6-7,10,12-13,16,26-28H,5H2,(H,21,22,24);2*2-7H,1H3,(H,17,18,20).
What are the key properties of 2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolane-3,4-diol;7-methyl-N-[4-(trifluoromethoxy)phenyl]purin-6-amine;9-methyl-N-[4-(trifluoromethoxy)phenyl]purin-6-amine;9-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethoxy)phenyl]purin-6-amine?
2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolane-3,4-diol;7-methyl-N-[4-(trifluoromethoxy)phenyl]purin-6-amine;9-methyl-N-[4-(trifluoromethoxy)phenyl]purin-6-amine;9-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethoxy)phenyl]purin-6-amine has a molecular weight of 1454.22 g/mol, XLogP of 9.89, 17 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolane-3,4-diol;7-methyl-N-[4-(trifluoromethoxy)phenyl]purin-6-amine;9-methyl-N-[4-(trifluoromethoxy)phenyl]purin-6-amine;9-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethoxy)phenyl]purin-6-amine is sourced from PubChem (CID 158068770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).