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

C80H98N32O5 — CID 167635883

IUPAC2,2-dimethyloxan-4-ol;tris(1-(2,2-dimethyloxan-4-yl)-3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine);3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCC1(C)CC(O)CCO1.Cc1cc2ncnn2cc1Nc1ncc2c(C)[nH]nc2n1.Cc1cc2ncnn2cc1Nc1ncc2c(C)nn(C3CCOC(C)(C)C3)c2n1.Cc1cc2ncnn2cc1Nc1ncc2c(C)nn(C3CCOC(C)(C)C3)c2n1.Cc1cc2ncnn2cc1Nc1ncc2c(C)nn(C3CCOC(C)(C)C3)c2n1
InChIInChI=1S/3C20H24N8O.C13H12N8.C7H14O2/c3*1-12-7-17-22-11-23-27(17)10-16(12)24-19-21-9-15-13(2)26-28(18(15)25-19)14-5-6-29-20(3,4)8-14;1-7-3-11-15-6-16-21(11)5-10(7)17-13-14-4-9-8(2)19-20-12(9)18-13;1-7(2)5-6(8)3-4-9-7/h3*7,9-11,14H,5-6,8H2,1-4H3,(H,21,24,25);3-6H,1-2H3,(H2,14,17,18,19,20);6,8H,3-5H2,1-2H3
InChIKeyOLUTYMIDLXHTAR-UHFFFAOYSA-N
MW1587.88 g/mol
LogP12.77
Rot. Bonds11

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

2,2-dimethyloxan-4-ol;tris(1-(2,2-dimethyloxan-4-yl)-3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine);3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 167635883) has the molecular formula C80H98N32O5 and a molecular weight of 1587.88 g/mol. Its IUPAC name is 2,2-dimethyloxan-4-ol;tris(1-(2,2-dimethyloxan-4-yl)-3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine);3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name2,2-dimethyloxan-4-ol;tris(1-(2,2-dimethyloxan-4-yl)-3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine);3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID167635883
Molecular FormulaC80H98N32O5
Molecular Weight1587.88 g/mol
Exact Mass1586.84
IUPAC Name2,2-dimethyloxan-4-ol;tris(1-(2,2-dimethyloxan-4-yl)-3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine);3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCC1(C)CC(O)CCO1.Cc1cc2ncnn2cc1Nc1ncc2c(C)[nH]nc2n1.Cc1cc2ncnn2cc1Nc1ncc2c(C)nn(C3CCOC(C)(C)C3)c2n1.Cc1cc2ncnn2cc1Nc1ncc2c(C)nn(C3CCOC(C)(C)C3)c2n1.Cc1cc2ncnn2cc1Nc1ncc2c(C)nn(C3CCOC(C)(C)C3)c2n1
InChIInChI=1S/3C20H24N8O.C13H12N8.C7H14O2/c3*1-12-7-17-22-11-23-27(17)10-16(12)24-19-21-9-15-13(2)26-28(18(15)25-19)14-5-6-29-20(3,4)8-14;1-7-3-11-15-6-16-21(11)5-10(7)17-13-14-4-9-8(2)19-20-12(9)18-13;1-7(2)5-6(8)3-4-9-7/h3*7,9-11,14H,5-6,8H2,1-4H3,(H,21,24,25);3-6H,1-2H3,(H2,14,17,18,19,20);6,8H,3-5H2,1-2H3
InChIKeyOLUTYMIDLXHTAR-UHFFFAOYSA-N
XLogP12.77
TPSA411.29 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds11
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001587.88
LogP ≤ 512.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

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

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Launch Full Analysis

Related Compounds

(4-fluorophenyl)-[2-[4-[2-[[4-[4-[4-[5-[(4-fluorophenyl)-[1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]peroxymethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol
CID 123712379
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
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
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
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
4-methyl-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]pentan-2-ol;(2S)-4-methyl-1-N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]pentane-1,2-diamine;(2S)-4-methyl-2-N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]pentane-1,2-diamine;4-methyl-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]pentan-2-ol
CID 159306534
(3S,4S)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-4-ol;(3R,4R)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-4-ol;[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]methanamine;(3S,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol;(3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol;molecular hydrogen
CID 159541767
N-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;2-[1-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperidin-4-yl]propan-2-ol;5-[6-[(dimethylamino)methyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;5-[6-[[2-methoxyethyl(methyl)amino]methyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;5-[6-[(3-methoxypropylamino)methyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 160064545
5-(1-ethylpyrazol-4-yl)-3-(indolizin-6-ylmethyl)triazolo[4,5-b]pyrazine;5-(1-methylpyrazol-4-yl)-3-(7H-pyrrolo[3,4-b]pyridin-5-ylmethyl)triazolo[4,5-b]pyrazine;2-[4-[3-(pyrrolo[1,2-a]pyrimidin-2-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol;3-(pyrrolo[1,2-b]pyridazin-2-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;2-[4-[3-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol;2-[4-[3-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol;3-(7H-pyrrolo[3,4-b]pyridin-5-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine
CID 160268261
3-[6-[3-(2-fluoro-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[(3R)-3-methylpiperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;2-methyl-1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]propan-2-ol;molecular hydrogen
CID 161067742
molecular hydrogen;(1S)-1-phenyl-2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]ethanol;N-(piperidin-4-ylmethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridin-2-amine;N-piperidin-4-yl-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridin-2-amine;6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-N-(pyrrolidin-2-ylmethyl)pyridin-2-amine
CID 161147695

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyloxan-4-ol;tris(1-(2,2-dimethyloxan-4-yl)-3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine);3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 2,2-dimethyloxan-4-ol;tris(1-(2,2-dimethyloxan-4-yl)-3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine);3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine (CID 167635883) is 2,2-dimethyloxan-4-ol;tris(1-(2,2-dimethyloxan-4-yl)-3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine);3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 2,2-dimethyloxan-4-ol;tris(1-(2,2-dimethyloxan-4-yl)-3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine);3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 2,2-dimethyloxan-4-ol;tris(1-(2,2-dimethyloxan-4-yl)-3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine);3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine is CC1(C)CC(O)CCO1.Cc1cc2ncnn2cc1Nc1ncc2c(C)[nH]nc2n1.Cc1cc2ncnn2cc1Nc1ncc2c(C)nn(C3CCOC(C)(C)C3)c2n1.Cc1cc2ncnn2cc1Nc1ncc2c(C)nn(C3CCOC(C)(C)C3)c2n1.Cc1cc2ncnn2cc1Nc1ncc2c(C)nn(C3CCOC(C)(C)C3)c2n1.
What is the InChIKey of 2,2-dimethyloxan-4-ol;tris(1-(2,2-dimethyloxan-4-yl)-3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine);3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is OLUTYMIDLXHTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H24N8O.C13H12N8.C7H14O2/c3*1-12-7-17-22-11-23-27(17)10-16(12)24-19-21-9-15-13(2)26-28(18(15)25-19)14-5-6-29-20(3,4)8-14;1-7-3-11-15-6-16-21(11)5-10(7)17-13-14-4-9-8(2)19-20-12(9)18-13;1-7(2)5-6(8)3-4-9-7/h3*7,9-11,14H,5-6,8H2,1-4H3,(H,21,24,25);3-6H,1-2H3,(H2,14,17,18,19,20);6,8H,3-5H2,1-2H3.
What are the key properties of 2,2-dimethyloxan-4-ol;tris(1-(2,2-dimethyloxan-4-yl)-3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine);3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
2,2-dimethyloxan-4-ol;tris(1-(2,2-dimethyloxan-4-yl)-3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine);3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 1587.88 g/mol, XLogP of 12.77, 11 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyloxan-4-ol;tris(1-(2,2-dimethyloxan-4-yl)-3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine);3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 167635883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).