(1S)-8'-[6-amino-5-[2-chloro-3-(methylsulfonimidoyl)phenyl]sulfanylpyrazin-2-yl]-5-fluorospiro[1,3-dihydroindene-2,3'-8-azabicyclo[3.2.1]octane]-1-amine

C26H28ClFN6OS2 — CID 167019540

IUPAC(1S)-8'-[6-amino-5-[2-chloro-3-(methylsulfonimidoyl)phenyl]sulfanylpyrazin-2-yl]-5-fluorospiro[1,3-dihydroindene-2,3'-8-azabicyclo[3.2.1]octane]-1-amine
SMILES[H]N=S(C)(=O)c1cccc(Sc2ncc(N3C4CCC3CC3(Cc5cc(F)ccc5[C@H]3N)C4)nc2N)c1Cl
InChIInChI=1S/C26H28ClFN6OS2/c1-37(31,35)20-4-2-3-19(22(20)27)36-25-24(30)33-21(13-32-25)34-16-6-7-17(34)12-26(11-16)10-14-9-15(28)5-8-18(14)23(26)29/h2-5,8-9,13,16-17,23,31H,6-7,10-12,29H2,1H3,(H2,30,33)/t16?,17?,23-,26?,37?/m1/s1
InChIKeyNOGLNJOZSJMYOS-ONUXIVBKSA-N
MW559.14 g/mol
LogP5.41
Rot. Bonds4

About (1S)-8'-[6-amino-5-[2-chloro-3-(methylsulfonimidoyl)phenyl]sulfanylpyrazin-2-yl]-5-fluorospiro[1,3-dihydroindene-2,3'-8-azabicyclo[3.2.1]octane]-1-amine

(1S)-8'-[6-amino-5-[2-chloro-3-(methylsulfonimidoyl)phenyl]sulfanylpyrazin-2-yl]-5-fluorospiro[1,3-dihydroindene-2,3'-8-azabicyclo[3.2.1]octane]-1-amine (PubChem CID 167019540) has the molecular formula C26H28ClFN6OS2 and a molecular weight of 559.14 g/mol. Its IUPAC name is (1S)-8'-[6-amino-5-[2-chloro-3-(methylsulfonimidoyl)phenyl]sulfanylpyrazin-2-yl]-5-fluorospiro[1,3-dihydroindene-2,3'-8-azabicyclo[3.2.1]octane]-1-amine.

Molecular Properties

Compound Name(1S)-8'-[6-amino-5-[2-chloro-3-(methylsulfonimidoyl)phenyl]sulfanylpyrazin-2-yl]-5-fluorospiro[1,3-dihydroindene-2,3'-8-azabicyclo[3.2.1]octane]-1-amine
PubChem CID167019540
Molecular FormulaC26H28ClFN6OS2
Molecular Weight559.14 g/mol
Exact Mass558.14
IUPAC Name(1S)-8'-[6-amino-5-[2-chloro-3-(methylsulfonimidoyl)phenyl]sulfanylpyrazin-2-yl]-5-fluorospiro[1,3-dihydroindene-2,3'-8-azabicyclo[3.2.1]octane]-1-amine
SMILES[H]N=S(C)(=O)c1cccc(Sc2ncc(N3C4CCC3CC3(Cc5cc(F)ccc5[C@H]3N)C4)nc2N)c1Cl
InChIInChI=1S/C26H28ClFN6OS2/c1-37(31,35)20-4-2-3-19(22(20)27)36-25-24(30)33-21(13-32-25)34-16-6-7-17(34)12-26(11-16)10-14-9-15(28)5-8-18(14)23(26)29/h2-5,8-9,13,16-17,23,31H,6-7,10-12,29H2,1H3,(H2,30,33)/t16?,17?,23-,26?,37?/m1/s1
InChIKeyNOGLNJOZSJMYOS-ONUXIVBKSA-N
XLogP5.41
TPSA121.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.14
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S)-8'-[6-amino-5-[2-chloro-3-(methylsulfonimidoyl)phenyl]sulfanylpyrazin-2-yl]-5-fluorospiro[1,3-dihydroindene-2,3'-8-azabicyclo[3.2.1]octane]-1-amine with MolForge

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Related Compounds

1'-[6-amino-5-[2-chloro-3-(methylsulfonimidoyl)phenyl]sulfanylpyrazin-2-yl]-6-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-3-amine
CID 167019474
(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide
CID 142434126
(1S)-1'-[6-amino-5-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
CID 155385229
(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
CID 155385295
1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-chlorospiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
CID 142433883
(7R)-2-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-2-azaspiro[3.3]heptan-7-amine
CID 118247967
(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-dimethylphosphorylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
CID 135337862
3-(2,3-dichlorophenyl)sulfanyl-6-[(7S)-7-methyl-2-azaspiro[3.3]heptan-2-yl]pyrazin-2-amine
CID 134401671
(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-diethoxyphosphorylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
CID 155403863
2-[[4-[3-amino-5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]amino]ethanol
CID 163833910
(5S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
CID 135337300
3-(3-amino-5-chloropyrazin-2-yl)sulfanyl-2-chlorobenzenesulfonamide
CID 166465350

Frequently Asked Questions

What is the IUPAC name of (1S)-8'-[6-amino-5-[2-chloro-3-(methylsulfonimidoyl)phenyl]sulfanylpyrazin-2-yl]-5-fluorospiro[1,3-dihydroindene-2,3'-8-azabicyclo[3.2.1]octane]-1-amine?
The IUPAC name of (1S)-8'-[6-amino-5-[2-chloro-3-(methylsulfonimidoyl)phenyl]sulfanylpyrazin-2-yl]-5-fluorospiro[1,3-dihydroindene-2,3'-8-azabicyclo[3.2.1]octane]-1-amine (CID 167019540) is (1S)-8'-[6-amino-5-[2-chloro-3-(methylsulfonimidoyl)phenyl]sulfanylpyrazin-2-yl]-5-fluorospiro[1,3-dihydroindene-2,3'-8-azabicyclo[3.2.1]octane]-1-amine.
What is the SMILES notation for (1S)-8'-[6-amino-5-[2-chloro-3-(methylsulfonimidoyl)phenyl]sulfanylpyrazin-2-yl]-5-fluorospiro[1,3-dihydroindene-2,3'-8-azabicyclo[3.2.1]octane]-1-amine?
The canonical SMILES for (1S)-8'-[6-amino-5-[2-chloro-3-(methylsulfonimidoyl)phenyl]sulfanylpyrazin-2-yl]-5-fluorospiro[1,3-dihydroindene-2,3'-8-azabicyclo[3.2.1]octane]-1-amine is [H]N=S(C)(=O)c1cccc(Sc2ncc(N3C4CCC3CC3(Cc5cc(F)ccc5[C@H]3N)C4)nc2N)c1Cl.
What is the InChIKey of (1S)-8'-[6-amino-5-[2-chloro-3-(methylsulfonimidoyl)phenyl]sulfanylpyrazin-2-yl]-5-fluorospiro[1,3-dihydroindene-2,3'-8-azabicyclo[3.2.1]octane]-1-amine?
The InChIKey is NOGLNJOZSJMYOS-ONUXIVBKSA-N. The full InChI is InChI=1S/C26H28ClFN6OS2/c1-37(31,35)20-4-2-3-19(22(20)27)36-25-24(30)33-21(13-32-25)34-16-6-7-17(34)12-26(11-16)10-14-9-15(28)5-8-18(14)23(26)29/h2-5,8-9,13,16-17,23,31H,6-7,10-12,29H2,1H3,(H2,30,33)/t16?,17?,23-,26?,37?/m1/s1.
What are the key properties of (1S)-8'-[6-amino-5-[2-chloro-3-(methylsulfonimidoyl)phenyl]sulfanylpyrazin-2-yl]-5-fluorospiro[1,3-dihydroindene-2,3'-8-azabicyclo[3.2.1]octane]-1-amine?
(1S)-8'-[6-amino-5-[2-chloro-3-(methylsulfonimidoyl)phenyl]sulfanylpyrazin-2-yl]-5-fluorospiro[1,3-dihydroindene-2,3'-8-azabicyclo[3.2.1]octane]-1-amine has a molecular weight of 559.14 g/mol, XLogP of 5.41, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-8'-[6-amino-5-[2-chloro-3-(methylsulfonimidoyl)phenyl]sulfanylpyrazin-2-yl]-5-fluorospiro[1,3-dihydroindene-2,3'-8-azabicyclo[3.2.1]octane]-1-amine is sourced from PubChem (CID 167019540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).