6-chloro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine;6-chloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-amine;N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-6-amine;oxan-4-ol

C47H47Cl2F9N20O4 — CID 167645250

IUPAC6-chloro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine;6-chloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-amine;N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-6-amine;oxan-4-ol
SMILESCc1cc2ncnn2cc1N.Cc1cc2ncnn2cc1Nc1ncc2c(C(F)(F)F)nn(C3CCOCC3)c2n1.FC(F)(F)c1[nH]nc2nc(Cl)ncc12.FC(F)(F)c1nn(C2CCOCC2)c2nc(Cl)ncc12.OC1CCOCC1
InChIInChI=1S/C18H17F3N8O.C11H10ClF3N4O.C7H8N4.C6H2ClF3N4.C5H10O2/c1-10-6-14-23-9-24-28(14)8-13(10)25-17-22-7-12-15(18(19,20)21)27-29(16(12)26-17)11-2-4-30-5-3-11;12-10-16-5-7-8(11(13,14)15)18-19(9(7)17-10)6-1-3-20-4-2-6;1-5-2-7-9-4-10-11(7)3-6(5)8;7-5-11-1-2-3(6(8,9)10)13-14-4(2)12-5;6-5-1-3-7-4-2-5/h6-9,11H,2-5H2,1H3,(H,22,25,26);5-6H,1-4H2;2-4H,8H2,1H3;1H,(H,11,12,13,14);5-6H,1-4H2
InChIKeyPTTATEWNZNPDMO-UHFFFAOYSA-N
MW1197.92 g/mol
LogP8.94
Rot. Bonds4

About 6-chloro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine;6-chloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-amine;N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-6-amine;oxan-4-ol

6-chloro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine;6-chloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-amine;N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-6-amine;oxan-4-ol (PubChem CID 167645250) has the molecular formula C47H47Cl2F9N20O4 and a molecular weight of 1197.92 g/mol. Its IUPAC name is 6-chloro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine;6-chloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-amine;N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-6-amine;oxan-4-ol.

Molecular Properties

Compound Name6-chloro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine;6-chloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-amine;N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-6-amine;oxan-4-ol
PubChem CID167645250
Molecular FormulaC47H47Cl2F9N20O4
Molecular Weight1197.92 g/mol
Exact Mass1196.33
IUPAC Name6-chloro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine;6-chloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-amine;N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-6-amine;oxan-4-ol
SMILESCc1cc2ncnn2cc1N.Cc1cc2ncnn2cc1Nc1ncc2c(C(F)(F)F)nn(C3CCOCC3)c2n1.FC(F)(F)c1[nH]nc2nc(Cl)ncc12.FC(F)(F)c1nn(C2CCOCC2)c2nc(Cl)ncc12.OC1CCOCC1
InChIInChI=1S/C18H17F3N8O.C11H10ClF3N4O.C7H8N4.C6H2ClF3N4.C5H10O2/c1-10-6-14-23-9-24-28(14)8-13(10)25-17-22-7-12-15(18(19,20)21)27-29(16(12)26-17)11-2-4-30-5-3-11;12-10-16-5-7-8(11(13,14)15)18-19(9(7)17-10)6-1-3-20-4-2-6;1-5-2-7-9-4-10-11(7)3-6(5)8;7-5-11-1-2-3(6(8,9)10)13-14-4(2)12-5;6-5-1-3-7-4-2-5/h6-9,11H,2-5H2,1H3,(H,22,25,26);5-6H,1-4H2;2-4H,8H2,1H3;1H,(H,11,12,13,14);5-6H,1-4H2
InChIKeyPTTATEWNZNPDMO-UHFFFAOYSA-N
XLogP8.94
TPSA288.01 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds4
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001197.92
LogP ≤ 58.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Analyze 6-chloro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine;6-chloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-amine;N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-6-amine;oxan-4-ol with MolForge

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Related Compounds

2-[2-hydroxyethyl-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]ethanol;2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]butan-1-ol;2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]ethanol
CID 157051452
4-[6-[6-(Difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5,5-difluoro-2-methylpiperidin-3-yl]methanol;1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoropiperidin-3-amine;1-[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]ethanamine;[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanamine
CID 157125171
bis(1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]morpholin-2-yl]-2-methylpropan-1-amine);2-methyl-1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine;molecular hydrogen
CID 157225758
3-[6-[3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(2-methoxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(2-methoxy-2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 157243792
1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol;bis(1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol);2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-methoxypropan-2-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4,4,4-trifluorobutan-2-ol
CID 157452657
6-(difluoromethyl)-3-[6-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-4-yl]imidazo[1,2-b]pyridazine;3-[6-[2,5-dimethyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-b]pyridazine;3-[6-[2-methyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-b]pyridazine;3-[6-[3-methyl-2-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-b]pyridazine;3-[6-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-b]pyridazine
CID 158034812
3-methyl-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-amine;molecular hydrogen;3-[6-(4-piperidin-1-ylpiperidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanol
CID 158304603
3-(3,5-dimethylpyrazol-1-yl)-1-[2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-hydroxy-1-[2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-hydroxy-1-[2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;3-imidazol-1-yl-1-[2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 158403413
6-chloro-3-[4-[2,5-dimethyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine;bis((2R,6S)-2-methyl-6-(5-methyl-1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]morpholine);bis((2R,6S)-2-methyl-6-(1H-pyrazol-4-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]morpholine)
CID 158856231
tert-butyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol;bis(1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]pyrrolidin-3-yl]-2,2-dimethylpropan-1-amine);molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol
CID 159099310
(2R)-2-[[5-(1,1-difluoroethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]butan-1-ol;1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]butan-2-ol
CID 159099918
(2S,6S)-4-[2-(6-chloro-7-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-6-(5-methyl-1H-pyrazol-4-yl)morpholine;(2R,6S)-4-[2-(6-chloro-7-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-6-(5-methyl-1H-pyrazol-4-yl)morpholine;(2R,6R)-4-[2-(6-chloro-7-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-6-(5-methyl-1H-pyrazol-4-yl)morpholine;3-[4-[(2R,3S)-2-methyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;3-[4-[(2R,3R)-2-methyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 159165382

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine;6-chloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-amine;N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-6-amine;oxan-4-ol?
The IUPAC name of 6-chloro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine;6-chloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-amine;N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-6-amine;oxan-4-ol (CID 167645250) is 6-chloro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine;6-chloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-amine;N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-6-amine;oxan-4-ol.
What is the SMILES notation for 6-chloro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine;6-chloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-amine;N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-6-amine;oxan-4-ol?
The canonical SMILES for 6-chloro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine;6-chloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-amine;N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-6-amine;oxan-4-ol is Cc1cc2ncnn2cc1N.Cc1cc2ncnn2cc1Nc1ncc2c(C(F)(F)F)nn(C3CCOCC3)c2n1.FC(F)(F)c1[nH]nc2nc(Cl)ncc12.FC(F)(F)c1nn(C2CCOCC2)c2nc(Cl)ncc12.OC1CCOCC1.
What is the InChIKey of 6-chloro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine;6-chloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-amine;N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-6-amine;oxan-4-ol?
The InChIKey is PTTATEWNZNPDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N8O.C11H10ClF3N4O.C7H8N4.C6H2ClF3N4.C5H10O2/c1-10-6-14-23-9-24-28(14)8-13(10)25-17-22-7-12-15(18(19,20)21)27-29(16(12)26-17)11-2-4-30-5-3-11;12-10-16-5-7-8(11(13,14)15)18-19(9(7)17-10)6-1-3-20-4-2-6;1-5-2-7-9-4-10-11(7)3-6(5)8;7-5-11-1-2-3(6(8,9)10)13-14-4(2)12-5;6-5-1-3-7-4-2-5/h6-9,11H,2-5H2,1H3,(H,22,25,26);5-6H,1-4H2;2-4H,8H2,1H3;1H,(H,11,12,13,14);5-6H,1-4H2.
What are the key properties of 6-chloro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine;6-chloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-amine;N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-6-amine;oxan-4-ol?
6-chloro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine;6-chloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-amine;N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-6-amine;oxan-4-ol has a molecular weight of 1197.92 g/mol, XLogP of 8.94, 4 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine;6-chloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-amine;N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-6-amine;oxan-4-ol is sourced from PubChem (CID 167645250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).