1'-[6-amino-5-[2-chloro-3-(methylsulfonimidoyl)phenyl]sulfanylpyrazin-2-yl]-6-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-3-amine

C23H24ClFN6O2S2 — CID 167019474

IUPAC1'-[6-amino-5-[2-chloro-3-(methylsulfonimidoyl)phenyl]sulfanylpyrazin-2-yl]-6-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-3-amine
SMILES[H]N=S(C)(=O)c1cccc(Sc2ncc(N3CCC4(CC3)Oc3cc(F)ccc3C4N)nc2N)c1Cl
InChIInChI=1S/C23H24ClFN6O2S2/c1-35(28,32)17-4-2-3-16(19(17)24)34-22-21(27)30-18(12-29-22)31-9-7-23(8-10-31)20(26)14-6-5-13(25)11-15(14)33-23/h2-6,11-12,20,28H,7-10,26H2,1H3,(H2,27,30)
InChIKeyZUZPCLBUTZDBOG-UHFFFAOYSA-N
MW535.07 g/mol
LogP4.47
Rot. Bonds4

About 1'-[6-amino-5-[2-chloro-3-(methylsulfonimidoyl)phenyl]sulfanylpyrazin-2-yl]-6-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-3-amine

1'-[6-amino-5-[2-chloro-3-(methylsulfonimidoyl)phenyl]sulfanylpyrazin-2-yl]-6-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-3-amine (PubChem CID 167019474) has the molecular formula C23H24ClFN6O2S2 and a molecular weight of 535.07 g/mol. Its IUPAC name is 1'-[6-amino-5-[2-chloro-3-(methylsulfonimidoyl)phenyl]sulfanylpyrazin-2-yl]-6-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-3-amine.

Molecular Properties

Compound Name1'-[6-amino-5-[2-chloro-3-(methylsulfonimidoyl)phenyl]sulfanylpyrazin-2-yl]-6-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-3-amine
PubChem CID167019474
Molecular FormulaC23H24ClFN6O2S2
Molecular Weight535.07 g/mol
Exact Mass534.11
IUPAC Name1'-[6-amino-5-[2-chloro-3-(methylsulfonimidoyl)phenyl]sulfanylpyrazin-2-yl]-6-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-3-amine
SMILES[H]N=S(C)(=O)c1cccc(Sc2ncc(N3CCC4(CC3)Oc3cc(F)ccc3C4N)nc2N)c1Cl
InChIInChI=1S/C23H24ClFN6O2S2/c1-35(28,32)17-4-2-3-16(19(17)24)34-22-21(27)30-18(12-29-22)31-9-7-23(8-10-31)20(26)14-6-5-13(25)11-15(14)33-23/h2-6,11-12,20,28H,7-10,26H2,1H3,(H2,27,30)
InChIKeyZUZPCLBUTZDBOG-UHFFFAOYSA-N
XLogP4.47
TPSA131.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.07
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1'-[6-amino-5-[2-chloro-3-(methylsulfonimidoyl)phenyl]sulfanylpyrazin-2-yl]-6-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-3-amine?
The IUPAC name of 1'-[6-amino-5-[2-chloro-3-(methylsulfonimidoyl)phenyl]sulfanylpyrazin-2-yl]-6-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-3-amine (CID 167019474) is 1'-[6-amino-5-[2-chloro-3-(methylsulfonimidoyl)phenyl]sulfanylpyrazin-2-yl]-6-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-3-amine.
What is the SMILES notation for 1'-[6-amino-5-[2-chloro-3-(methylsulfonimidoyl)phenyl]sulfanylpyrazin-2-yl]-6-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-3-amine?
The canonical SMILES for 1'-[6-amino-5-[2-chloro-3-(methylsulfonimidoyl)phenyl]sulfanylpyrazin-2-yl]-6-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-3-amine is [H]N=S(C)(=O)c1cccc(Sc2ncc(N3CCC4(CC3)Oc3cc(F)ccc3C4N)nc2N)c1Cl.
What is the InChIKey of 1'-[6-amino-5-[2-chloro-3-(methylsulfonimidoyl)phenyl]sulfanylpyrazin-2-yl]-6-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-3-amine?
The InChIKey is ZUZPCLBUTZDBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN6O2S2/c1-35(28,32)17-4-2-3-16(19(17)24)34-22-21(27)30-18(12-29-22)31-9-7-23(8-10-31)20(26)14-6-5-13(25)11-15(14)33-23/h2-6,11-12,20,28H,7-10,26H2,1H3,(H2,27,30).
What are the key properties of 1'-[6-amino-5-[2-chloro-3-(methylsulfonimidoyl)phenyl]sulfanylpyrazin-2-yl]-6-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-3-amine?
1'-[6-amino-5-[2-chloro-3-(methylsulfonimidoyl)phenyl]sulfanylpyrazin-2-yl]-6-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-3-amine has a molecular weight of 535.07 g/mol, XLogP of 4.47, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[6-amino-5-[2-chloro-3-(methylsulfonimidoyl)phenyl]sulfanylpyrazin-2-yl]-6-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-3-amine is sourced from PubChem (CID 167019474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).