6-(5,7-difluoro-1H-indol-3-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;2-methylbicyclo[2.2.2]octane

C23H26F2N6 — CID 142287782

IUPAC6-(5,7-difluoro-1H-indol-3-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;2-methylbicyclo[2.2.2]octane
SMILESCC1CC2CCC1CC2.Cn1ncc2c(N)nc(-c3c[nH]c4c(F)cc(F)cc34)nc21
InChIInChI=1S/C14H10F2N6.C9H16/c1-22-14-9(5-19-22)12(17)20-13(21-14)8-4-18-11-7(8)2-6(15)3-10(11)16;1-7-6-8-2-4-9(7)5-3-8/h2-5,18H,1H3,(H2,17,20,21);7-9H,2-6H2,1H3
InChIKeyVSTRFLDVMNZDAB-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.20
Rot. Bonds1

About 6-(5,7-difluoro-1H-indol-3-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;2-methylbicyclo[2.2.2]octane

6-(5,7-difluoro-1H-indol-3-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;2-methylbicyclo[2.2.2]octane (PubChem CID 142287782) has the molecular formula C23H26F2N6 and a molecular weight of 424.50 g/mol. Its IUPAC name is 6-(5,7-difluoro-1H-indol-3-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;2-methylbicyclo[2.2.2]octane.

Molecular Properties

Compound Name6-(5,7-difluoro-1H-indol-3-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;2-methylbicyclo[2.2.2]octane
PubChem CID142287782
Molecular FormulaC23H26F2N6
Molecular Weight424.50 g/mol
Exact Mass424.22
IUPAC Name6-(5,7-difluoro-1H-indol-3-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;2-methylbicyclo[2.2.2]octane
SMILESCC1CC2CCC1CC2.Cn1ncc2c(N)nc(-c3c[nH]c4c(F)cc(F)cc34)nc21
InChIInChI=1S/C14H10F2N6.C9H16/c1-22-14-9(5-19-22)12(17)20-13(21-14)8-4-18-11-7(8)2-6(15)3-10(11)16;1-7-6-8-2-4-9(7)5-3-8/h2-5,18H,1H3,(H2,17,20,21);7-9H,2-6H2,1H3
InChIKeyVSTRFLDVMNZDAB-UHFFFAOYSA-N
XLogP5.20
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5,7-difluoro-1H-indol-3-yl)-9-methyl-N-(3-methyl-2-bicyclo[2.2.2]octanyl)purin-6-amine
CID 157155817
3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-amine
CID 129181901
N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(5,7-difluoro-1H-indol-3-yl)benzo[g]quinazolin-4-amine
CID 134272647
3-[[2-(5,7-difluoro-1H-indol-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272473
2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-9-propylpurin-6-amine
CID 158504905
(2S,3S)-3-[[7-acetyl-2-(5,7-difluoro-1H-indol-3-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272588
5-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide
CID 130303863
2-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-borabicyclo[2.2.2]octane-3-carboxylic acid
CID 142287735
6-amino-4-cyclopropyl-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyridine-3-carbonitrile;bicyclo[2.2.2]octane-2-carboxylic acid
CID 142295809
3-[[2-(5,7-difluoro-1H-indol-3-yl)-6,7-dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272511
6-amino-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-4-pyrimidin-5-ylpyridine-3-carbonitrile;bicyclo[2.2.2]octane-2-carboxylic acid
CID 142295837
cyclohexane;3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-amine;pyrrolidine-1-carboxamide
CID 145317289

Frequently Asked Questions

What is the IUPAC name of 6-(5,7-difluoro-1H-indol-3-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;2-methylbicyclo[2.2.2]octane?
The IUPAC name of 6-(5,7-difluoro-1H-indol-3-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;2-methylbicyclo[2.2.2]octane (CID 142287782) is 6-(5,7-difluoro-1H-indol-3-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;2-methylbicyclo[2.2.2]octane.
What is the SMILES notation for 6-(5,7-difluoro-1H-indol-3-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;2-methylbicyclo[2.2.2]octane?
The canonical SMILES for 6-(5,7-difluoro-1H-indol-3-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;2-methylbicyclo[2.2.2]octane is CC1CC2CCC1CC2.Cn1ncc2c(N)nc(-c3c[nH]c4c(F)cc(F)cc34)nc21.
What is the InChIKey of 6-(5,7-difluoro-1H-indol-3-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;2-methylbicyclo[2.2.2]octane?
The InChIKey is VSTRFLDVMNZDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N6.C9H16/c1-22-14-9(5-19-22)12(17)20-13(21-14)8-4-18-11-7(8)2-6(15)3-10(11)16;1-7-6-8-2-4-9(7)5-3-8/h2-5,18H,1H3,(H2,17,20,21);7-9H,2-6H2,1H3.
What are the key properties of 6-(5,7-difluoro-1H-indol-3-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;2-methylbicyclo[2.2.2]octane?
6-(5,7-difluoro-1H-indol-3-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;2-methylbicyclo[2.2.2]octane has a molecular weight of 424.50 g/mol, XLogP of 5.20, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5,7-difluoro-1H-indol-3-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;2-methylbicyclo[2.2.2]octane is sourced from PubChem (CID 142287782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).