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

C32H26F2N4OS — CID 134272655

IUPACN-[(2R)-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(N[C@@H]4CC5CCC4CC5)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)/t17?,18?,24-/m1/s1
InChIKeyHJBXNCBEFXKFAP-YOHDVBOVSA-N
MW552.65 g/mol
LogP8.82
Rot. Bonds4

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

N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-amine (PubChem CID 134272655) has the molecular formula C32H26F2N4OS and a molecular weight of 552.65 g/mol. Its IUPAC name is N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-amine
PubChem CID134272655
Molecular FormulaC32H26F2N4OS
Molecular Weight552.65 g/mol
Exact Mass552.18
IUPAC NameN-[(2R)-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(N[C@@H]4CC5CCC4CC5)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)/t17?,18?,24-/m1/s1
InChIKeyHJBXNCBEFXKFAP-YOHDVBOVSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-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-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-amine (CID 134272655) is N-[(2R)-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-[(2R)-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-[(2R)-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(N[C@@H]4CC5CCC4CC5)cc(-c4ccc5c(c4)Oc4ccccc4S5)n3)c2c1.
What is the InChIKey of N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-amine?
The InChIKey is HJBXNCBEFXKFAP-YOHDVBOVSA-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)/t17?,18?,24-/m1/s1.
What are the key properties of N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-amine?
N-[(2R)-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-[(2R)-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 134272655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).