N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-amine

C32H26F2N4OS — CID 142287888

IUPACN-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-amine
SMILESFc1cc(F)c2[nH]cc(-c3nc(NC4CC5CCC4CC5)cc(-c4ccc5c(c4)Oc4ccccc4S5)n3)c2c1
InChIInChI=1S/C32H26F2N4OS/c33-20-13-21-22(16-35-31(21)23(34)14-20)32-37-25(15-30(38-32)36-24-11-17-5-7-18(24)8-6-17)19-9-10-29-27(12-19)39-26-3-1-2-4-28(26)40-29/h1-4,9-10,12-18,24,35H,5-8,11H2,(H,36,37,38)
InChIKeyHJBXNCBEFXKFAP-UHFFFAOYSA-N
MW552.65 g/mol
LogP8.82
Rot. Bonds4

About N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-amine

N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-amine (PubChem CID 142287888) has the molecular formula C32H26F2N4OS and a molecular weight of 552.65 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-amine
PubChem CID142287888
Molecular FormulaC32H26F2N4OS
Molecular Weight552.65 g/mol
Exact Mass552.18
IUPAC NameN-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-amine
SMILESFc1cc(F)c2[nH]cc(-c3nc(NC4CC5CCC4CC5)cc(-c4ccc5c(c4)Oc4ccccc4S5)n3)c2c1
InChIInChI=1S/C32H26F2N4OS/c33-20-13-21-22(16-35-31(21)23(34)14-20)32-37-25(15-30(38-32)36-24-11-17-5-7-18(24)8-6-17)19-9-10-29-27(12-19)39-26-3-1-2-4-28(26)40-29/h1-4,9-10,12-18,24,35H,5-8,11H2,(H,36,37,38)
InChIKeyHJBXNCBEFXKFAP-UHFFFAOYSA-N
XLogP8.82
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.65
LogP ≤ 58.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-(3-phenoxyphenyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 142751832
2-(5,7-difluoro-1H-indol-3-yl)-6-(3-fluoro-4-methoxyphenyl)-N-[(3R)-2-thiabicyclo[2.2.2]octan-3-yl]pyrimidin-4-amine
CID 134272460
(2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272547
(2R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272555
N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-amine
CID 134272655
2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluoro-3-methoxyphenyl)pyrimidin-4-amine
CID 134272727
N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 134272856
3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138747625
(2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138747918
2-(5,7-difluoro-1H-indol-3-yl)-6-(2-methoxyphenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine
CID 142287813
N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-(4-methoxyphenyl)pyrimidin-4-amine
CID 142287834
3-[6-(2-bicyclo[2.2.2]octanylamino)-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]xanthen-9-one
CID 142287854

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-amine?
The IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-amine (CID 142287888) is N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-amine.
What is the SMILES notation for N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-amine?
The canonical SMILES for N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-amine is Fc1cc(F)c2[nH]cc(-c3nc(NC4CC5CCC4CC5)cc(-c4ccc5c(c4)Oc4ccccc4S5)n3)c2c1.
What is the InChIKey of N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-amine?
The InChIKey is HJBXNCBEFXKFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F2N4OS/c33-20-13-21-22(16-35-31(21)23(34)14-20)32-37-25(15-30(38-32)36-24-11-17-5-7-18(24)8-6-17)19-9-10-29-27(12-19)39-26-3-1-2-4-28(26)40-29/h1-4,9-10,12-18,24,35H,5-8,11H2,(H,36,37,38).
What are the key properties of N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-amine?
N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-amine has a molecular weight of 552.65 g/mol, XLogP of 8.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-amine is sourced from PubChem (CID 142287888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).