ethane;1H-indazole;1H-indole;tetrakis(3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine);pyrimidine;1H-pyrrolo[2,3-b]pyridine

C106H139N27 — CID 157429663

IUPACethane;1H-indazole;1H-indole;tetrakis(3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine);pyrimidine;1H-pyrrolo[2,3-b]pyridine
SMILESCC.CC.CC.CC.CC.CC.CC.CC.Cc1nn(C2CCCc3ccccc32)c2ncnc(N)c12.Cc1nn(C2CCCc3ccccc32)c2ncnc(N)c12.Cc1nn(C2CCCc3ccccc32)c2ncnc(N)c12.Cc1nn(C2CCCc3ccccc32)c2ncnc(N)c12.c1ccc2[nH]ccc2c1.c1ccc2[nH]ncc2c1.c1cnc2[nH]ccc2c1.c1cncnc1
InChIInChI=1S/4C16H17N5.C8H7N.2C7H6N2.C4H4N2.8C2H6/c4*1-10-14-15(17)18-9-19-16(14)21(20-10)13-8-4-6-11-5-2-3-7-12(11)13;1-2-4-8-7(3-1)5-6-9-8;1-2-6-3-5-9-7(6)8-4-1;1-2-4-7-6(3-1)5-8-9-7;1-2-5-4-6-3-1;8*1-2/h4*2-3,5,7,9,13H,4,6,8H2,1H3,(H2,17,18,19);1-6,9H;2*1-5H,(H,8,9);1-4H;8*1-2H3
InChIKeyBQJNHIAXGTUMMC-UHFFFAOYSA-N
MW1791.47 g/mol
LogP24.55
Rot. Bonds4

About ethane;1H-indazole;1H-indole;tetrakis(3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine);pyrimidine;1H-pyrrolo[2,3-b]pyridine

ethane;1H-indazole;1H-indole;tetrakis(3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine);pyrimidine;1H-pyrrolo[2,3-b]pyridine (PubChem CID 157429663) has the molecular formula C106H139N27 and a molecular weight of 1791.47 g/mol. Its IUPAC name is ethane;1H-indazole;1H-indole;tetrakis(3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine);pyrimidine;1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Nameethane;1H-indazole;1H-indole;tetrakis(3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine);pyrimidine;1H-pyrrolo[2,3-b]pyridine
PubChem CID157429663
Molecular FormulaC106H139N27
Molecular Weight1791.47 g/mol
Exact Mass1790.17
IUPAC Nameethane;1H-indazole;1H-indole;tetrakis(3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine);pyrimidine;1H-pyrrolo[2,3-b]pyridine
SMILESCC.CC.CC.CC.CC.CC.CC.CC.Cc1nn(C2CCCc3ccccc32)c2ncnc(N)c12.Cc1nn(C2CCCc3ccccc32)c2ncnc(N)c12.Cc1nn(C2CCCc3ccccc32)c2ncnc(N)c12.Cc1nn(C2CCCc3ccccc32)c2ncnc(N)c12.c1ccc2[nH]ccc2c1.c1ccc2[nH]ncc2c1.c1cnc2[nH]ccc2c1.c1cncnc1
InChIInChI=1S/4C16H17N5.C8H7N.2C7H6N2.C4H4N2.8C2H6/c4*1-10-14-15(17)18-9-19-16(14)21(20-10)13-8-4-6-11-5-2-3-7-12(11)13;1-2-4-8-7(3-1)5-6-9-8;1-2-6-3-5-9-7(6)8-4-1;1-2-4-7-6(3-1)5-8-9-7;1-2-5-4-6-3-1;8*1-2/h4*2-3,5,7,9,13H,4,6,8H2,1H3,(H2,17,18,19);1-6,9H;2*1-5H,(H,8,9);1-4H;8*1-2H3
InChIKeyBQJNHIAXGTUMMC-UHFFFAOYSA-N
XLogP24.55
TPSA377.41 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds4
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001791.47
LogP ≤ 524.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Analyze ethane;1H-indazole;1H-indole;tetrakis(3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine);pyrimidine;1H-pyrrolo[2,3-b]pyridine with MolForge

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Related Compounds

7-(2,6-difluoro-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 44187005
3-(1h-Indazol-4-yl)-7-(2-methyl-4-((1s,4s)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836427
7-(2-Fluoro-4-((1s,4s)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1h-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836539
3-(1H-indazol-4-yl)-7-(4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)naphthalen-1-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836649
7-(2,3-difluoro-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836748
7-(2,5-difluoro-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836749
3-(1H-indazol-4-yl)-2-(pyridin-4-yl)-7-(2,3,5,6-tetrafluoro-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)pyrazolo[1,5-a]pyrimidine
CID 49836854
3-(7-fluoro-1H-indazol-4-yl)-7-(4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836857
3-(7-fluoro-1H-indazol-4-yl)-7-[2-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 49836964
3-(7-fluoro-1H-indazol-4-yl)-7-[2-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 49836965
7-(2,6-Difluoro-4-((1s,4s)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(7-fluoro-1h-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836966
(1S,4S)-2-(4-(3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-5-methyl-2,5-diazabicyclo[2.2.2]octane
CID 49836968

Frequently Asked Questions

What is the IUPAC name of ethane;1H-indazole;1H-indole;tetrakis(3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine);pyrimidine;1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of ethane;1H-indazole;1H-indole;tetrakis(3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine);pyrimidine;1H-pyrrolo[2,3-b]pyridine (CID 157429663) is ethane;1H-indazole;1H-indole;tetrakis(3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine);pyrimidine;1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for ethane;1H-indazole;1H-indole;tetrakis(3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine);pyrimidine;1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for ethane;1H-indazole;1H-indole;tetrakis(3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine);pyrimidine;1H-pyrrolo[2,3-b]pyridine is CC.CC.CC.CC.CC.CC.CC.CC.Cc1nn(C2CCCc3ccccc32)c2ncnc(N)c12.Cc1nn(C2CCCc3ccccc32)c2ncnc(N)c12.Cc1nn(C2CCCc3ccccc32)c2ncnc(N)c12.Cc1nn(C2CCCc3ccccc32)c2ncnc(N)c12.c1ccc2[nH]ccc2c1.c1ccc2[nH]ncc2c1.c1cnc2[nH]ccc2c1.c1cncnc1.
What is the InChIKey of ethane;1H-indazole;1H-indole;tetrakis(3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine);pyrimidine;1H-pyrrolo[2,3-b]pyridine?
The InChIKey is BQJNHIAXGTUMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/4C16H17N5.C8H7N.2C7H6N2.C4H4N2.8C2H6/c4*1-10-14-15(17)18-9-19-16(14)21(20-10)13-8-4-6-11-5-2-3-7-12(11)13;1-2-4-8-7(3-1)5-6-9-8;1-2-6-3-5-9-7(6)8-4-1;1-2-4-7-6(3-1)5-8-9-7;1-2-5-4-6-3-1;8*1-2/h4*2-3,5,7,9,13H,4,6,8H2,1H3,(H2,17,18,19);1-6,9H;2*1-5H,(H,8,9);1-4H;8*1-2H3.
What are the key properties of ethane;1H-indazole;1H-indole;tetrakis(3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine);pyrimidine;1H-pyrrolo[2,3-b]pyridine?
ethane;1H-indazole;1H-indole;tetrakis(3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine);pyrimidine;1H-pyrrolo[2,3-b]pyridine has a molecular weight of 1791.47 g/mol, XLogP of 24.55, 4 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1H-indazole;1H-indole;tetrakis(3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine);pyrimidine;1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 157429663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).