3-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-3-azaspiro[5.5]undecan-11-amine

C20H25Cl2N5S — CID 118247776

IUPAC3-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-3-azaspiro[5.5]undecan-11-amine
SMILESNc1nc(N2CCC3(CCCCC3N)CC2)cnc1Sc1cccc(Cl)c1Cl
InChIInChI=1S/C20H25Cl2N5S/c21-13-4-3-5-14(17(13)22)28-19-18(24)26-16(12-25-19)27-10-8-20(9-11-27)7-2-1-6-15(20)23/h3-5,12,15H,1-2,6-11,23H2,(H2,24,26)
InChIKeyNBRIQSVNDIHXOY-UHFFFAOYSA-N
MW438.43 g/mol
LogP5.00
Rot. Bonds3

About 3-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-3-azaspiro[5.5]undecan-11-amine

3-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-3-azaspiro[5.5]undecan-11-amine (PubChem CID 118247776) has the molecular formula C20H25Cl2N5S and a molecular weight of 438.43 g/mol. Its IUPAC name is 3-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-3-azaspiro[5.5]undecan-11-amine.

Molecular Properties

Compound Name3-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-3-azaspiro[5.5]undecan-11-amine
PubChem CID118247776
Molecular FormulaC20H25Cl2N5S
Molecular Weight438.43 g/mol
Exact Mass437.12
IUPAC Name3-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-3-azaspiro[5.5]undecan-11-amine
SMILESNc1nc(N2CCC3(CCCCC3N)CC2)cnc1Sc1cccc(Cl)c1Cl
InChIInChI=1S/C20H25Cl2N5S/c21-13-4-3-5-14(17(13)22)28-19-18(24)26-16(12-25-19)27-10-8-20(9-11-27)7-2-1-6-15(20)23/h3-5,12,15H,1-2,6-11,23H2,(H2,24,26)
InChIKeyNBRIQSVNDIHXOY-UHFFFAOYSA-N
XLogP5.00
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.43
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-3-azaspiro[5.5]undecan-11-amine with MolForge

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Related Compounds

Shp2-IN-8
CID 118239405
6-(4-Amino-4-methylpiperidin-1-yl)-3-[(2,3-dichlorophenyl)sulfanyl]pyrazin-2-amine
CID 118239942
US10336774, Example 3
CID 118247721
US10301278, Example 2
CID 118248920
6-(4-Amino-4-methylpiperidin-1-yl)-3-(3-chlorophenyl)sulfanylpyrazin-2-amine
CID 168273095
6-[4-(Aminomethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine
CID 168273115
US10301278, Example 23
CID 118248949
6-(4-Amino-4-methylpiperidin-1-yl)-3-(4-chlorophenyl)sulfanylpyrazin-2-amine
CID 168294244
US10336774, Example 2
CID 118247910
US10336774, Example 12a
CID 118247926
US10301278, Example 6
CID 118248924
US10934302, Example 147
CID 148995998

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-3-azaspiro[5.5]undecan-11-amine?
The IUPAC name of 3-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-3-azaspiro[5.5]undecan-11-amine (CID 118247776) is 3-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-3-azaspiro[5.5]undecan-11-amine.
What is the SMILES notation for 3-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-3-azaspiro[5.5]undecan-11-amine?
The canonical SMILES for 3-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-3-azaspiro[5.5]undecan-11-amine is Nc1nc(N2CCC3(CCCCC3N)CC2)cnc1Sc1cccc(Cl)c1Cl.
What is the InChIKey of 3-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-3-azaspiro[5.5]undecan-11-amine?
The InChIKey is NBRIQSVNDIHXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N5S/c21-13-4-3-5-14(17(13)22)28-19-18(24)26-16(12-25-19)27-10-8-20(9-11-27)7-2-1-6-15(20)23/h3-5,12,15H,1-2,6-11,23H2,(H2,24,26).
What are the key properties of 3-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-3-azaspiro[5.5]undecan-11-amine?
3-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-3-azaspiro[5.5]undecan-11-amine has a molecular weight of 438.43 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-3-azaspiro[5.5]undecan-11-amine is sourced from PubChem (CID 118247776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).