tetrakis(3-methyl-1-(3-methyloxan-4-yl)-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;3-methyloxan-4-ol

C95H112N40O6 — CID 167533553

IUPACtetrakis(3-methyl-1-(3-methyloxan-4-yl)-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;3-methyloxan-4-ol
SMILESCC1COCCC1O.Cc1cc2ncnn2cc1Nc1ncc2c(C)[nH]nc2n1.Cc1cc2ncnn2cc1Nc1ncc2c(C)nn(C3CCOCC3C)c2n1.Cc1cc2ncnn2cc1Nc1ncc2c(C)nn(C3CCOCC3C)c2n1.Cc1cc2ncnn2cc1Nc1ncc2c(C)nn(C3CCOCC3C)c2n1.Cc1cc2ncnn2cc1Nc1ncc2c(C)nn(C3CCOCC3C)c2n1
InChIInChI=1S/4C19H22N8O.C13H12N8.C6H12O2/c4*1-11-6-17-21-10-22-26(17)8-15(11)23-19-20-7-14-13(3)25-27(18(14)24-19)16-4-5-28-9-12(16)2;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;1-5-4-8-3-2-6(5)7/h4*6-8,10,12,16H,4-5,9H2,1-3H3,(H,20,23,24);3-6H,1-2H3,(H2,14,17,18,19,20);5-7H,2-4H2,1H3
InChIKeyAHBNDUSDZIKDAC-UHFFFAOYSA-N
MW1910.21 g/mol
LogP13.47
Rot. Bonds14

About tetrakis(3-methyl-1-(3-methyloxan-4-yl)-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;3-methyloxan-4-ol

tetrakis(3-methyl-1-(3-methyloxan-4-yl)-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;3-methyloxan-4-ol (PubChem CID 167533553) has the molecular formula C95H112N40O6 and a molecular weight of 1910.21 g/mol. Its IUPAC name is tetrakis(3-methyl-1-(3-methyloxan-4-yl)-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;3-methyloxan-4-ol.

Molecular Properties

Compound Nametetrakis(3-methyl-1-(3-methyloxan-4-yl)-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;3-methyloxan-4-ol
PubChem CID167533553
Molecular FormulaC95H112N40O6
Molecular Weight1910.21 g/mol
Exact Mass1908.97
IUPAC Nametetrakis(3-methyl-1-(3-methyloxan-4-yl)-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;3-methyloxan-4-ol
SMILESCC1COCCC1O.Cc1cc2ncnn2cc1Nc1ncc2c(C)[nH]nc2n1.Cc1cc2ncnn2cc1Nc1ncc2c(C)nn(C3CCOCC3C)c2n1.Cc1cc2ncnn2cc1Nc1ncc2c(C)nn(C3CCOCC3C)c2n1.Cc1cc2ncnn2cc1Nc1ncc2c(C)nn(C3CCOCC3C)c2n1.Cc1cc2ncnn2cc1Nc1ncc2c(C)nn(C3CCOCC3C)c2n1
InChIInChI=1S/4C19H22N8O.C13H12N8.C6H12O2/c4*1-11-6-17-21-10-22-26(17)8-15(11)23-19-20-7-14-13(3)25-27(18(14)24-19)16-4-5-28-9-12(16)2;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;1-5-4-8-3-2-6(5)7/h4*6-8,10,12,16H,4-5,9H2,1-3H3,(H,20,23,24);3-6H,1-2H3,(H2,14,17,18,19,20);5-7H,2-4H2,1H3
InChIKeyAHBNDUSDZIKDAC-UHFFFAOYSA-N
XLogP13.47
TPSA506.34 Ų
H-Bond Donors7
H-Bond Acceptors45
Rotatable Bonds14
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001910.21
LogP ≤ 513.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1045

Analyze tetrakis(3-methyl-1-(3-methyloxan-4-yl)-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;3-methyloxan-4-ol with MolForge

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Related Compounds

US10730877, Example 780
CID 138725524
US10730877, Example 769
CID 138725726
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
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
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
3-[4-hydroxy-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propanenitrile;molecular hydrogen;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[5.5]undecan-5-amine;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-9-oxa-2-azaspiro[5.5]undecan-5-amine
CID 159537561
(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
3-(2-chloropyrimidin-4-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridine;methane;2-methyl-6-(1H-pyrazol-4-yl)morpholine;2-methyl-6-(1H-pyrazol-4-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]morpholine;(2R,6S)-2-methyl-6-(1H-pyrazol-4-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]morpholine;(2S,6R)-2-methyl-6-(1H-pyrazol-4-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]morpholine;methyl thiohypofluorite;propan-2-ol
CID 160251590

Frequently Asked Questions

What is the IUPAC name of tetrakis(3-methyl-1-(3-methyloxan-4-yl)-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;3-methyloxan-4-ol?
The IUPAC name of tetrakis(3-methyl-1-(3-methyloxan-4-yl)-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;3-methyloxan-4-ol (CID 167533553) is tetrakis(3-methyl-1-(3-methyloxan-4-yl)-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;3-methyloxan-4-ol.
What is the SMILES notation for tetrakis(3-methyl-1-(3-methyloxan-4-yl)-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;3-methyloxan-4-ol?
The canonical SMILES for tetrakis(3-methyl-1-(3-methyloxan-4-yl)-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;3-methyloxan-4-ol is CC1COCCC1O.Cc1cc2ncnn2cc1Nc1ncc2c(C)[nH]nc2n1.Cc1cc2ncnn2cc1Nc1ncc2c(C)nn(C3CCOCC3C)c2n1.Cc1cc2ncnn2cc1Nc1ncc2c(C)nn(C3CCOCC3C)c2n1.Cc1cc2ncnn2cc1Nc1ncc2c(C)nn(C3CCOCC3C)c2n1.Cc1cc2ncnn2cc1Nc1ncc2c(C)nn(C3CCOCC3C)c2n1.
What is the InChIKey of tetrakis(3-methyl-1-(3-methyloxan-4-yl)-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;3-methyloxan-4-ol?
The InChIKey is AHBNDUSDZIKDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/4C19H22N8O.C13H12N8.C6H12O2/c4*1-11-6-17-21-10-22-26(17)8-15(11)23-19-20-7-14-13(3)25-27(18(14)24-19)16-4-5-28-9-12(16)2;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;1-5-4-8-3-2-6(5)7/h4*6-8,10,12,16H,4-5,9H2,1-3H3,(H,20,23,24);3-6H,1-2H3,(H2,14,17,18,19,20);5-7H,2-4H2,1H3.
What are the key properties of tetrakis(3-methyl-1-(3-methyloxan-4-yl)-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;3-methyloxan-4-ol?
tetrakis(3-methyl-1-(3-methyloxan-4-yl)-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;3-methyloxan-4-ol has a molecular weight of 1910.21 g/mol, XLogP of 13.47, 14 rotatable bonds, 7 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(3-methyl-1-(3-methyloxan-4-yl)-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;3-methyloxan-4-ol is sourced from PubChem (CID 167533553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).