8-[6-amino-5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-ol

C18H22Cl2N6OS — CID 123255204

IUPAC8-[6-amino-5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-ol
SMILESNc1cc(Sc2ncc(N3CCC4(CCC(O)C4)CC3)nc2N)c(Cl)c(Cl)n1
InChIInChI=1S/C18H22Cl2N6OS/c19-14-11(7-12(21)24-15(14)20)28-17-16(22)25-13(9-23-17)26-5-3-18(4-6-26)2-1-10(27)8-18/h7,9-10,27H,1-6,8H2,(H2,21,24)(H2,22,25)
InChIKeySRTFOKYQMWSJJY-UHFFFAOYSA-N
MW441.39 g/mol
LogP3.63
Rot. Bonds3

About 8-[6-amino-5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-ol

8-[6-amino-5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-ol (PubChem CID 123255204) has the molecular formula C18H22Cl2N6OS and a molecular weight of 441.39 g/mol. Its IUPAC name is 8-[6-amino-5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-ol.

Molecular Properties

Compound Name8-[6-amino-5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-ol
PubChem CID123255204
Molecular FormulaC18H22Cl2N6OS
Molecular Weight441.39 g/mol
Exact Mass440.10
IUPAC Name8-[6-amino-5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-ol
SMILESNc1cc(Sc2ncc(N3CCC4(CCC(O)C4)CC3)nc2N)c(Cl)c(Cl)n1
InChIInChI=1S/C18H22Cl2N6OS/c19-14-11(7-12(21)24-15(14)20)28-17-16(22)25-13(9-23-17)26-5-3-18(4-6-26)2-1-10(27)8-18/h7,9-10,27H,1-6,8H2,(H2,21,24)(H2,22,25)
InChIKeySRTFOKYQMWSJJY-UHFFFAOYSA-N
XLogP3.63
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[6-amino-5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-ol?
The IUPAC name of 8-[6-amino-5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-ol (CID 123255204) is 8-[6-amino-5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-ol.
What is the SMILES notation for 8-[6-amino-5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-ol?
The canonical SMILES for 8-[6-amino-5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-ol is Nc1cc(Sc2ncc(N3CCC4(CCC(O)C4)CC3)nc2N)c(Cl)c(Cl)n1.
What is the InChIKey of 8-[6-amino-5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-ol?
The InChIKey is SRTFOKYQMWSJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N6OS/c19-14-11(7-12(21)24-15(14)20)28-17-16(22)25-13(9-23-17)26-5-3-18(4-6-26)2-1-10(27)8-18/h7,9-10,27H,1-6,8H2,(H2,21,24)(H2,22,25).
What are the key properties of 8-[6-amino-5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-ol?
8-[6-amino-5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-ol has a molecular weight of 441.39 g/mol, XLogP of 3.63, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-amino-5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-ol is sourced from PubChem (CID 123255204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).