(4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine

C18H22ClFN6S — CID 118238297

IUPAC(4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
SMILESNc1nc(N2CCC3(CCC[C@H]3N)CC2)cnc1Sc1ccnc(F)c1Cl
InChIInChI=1S/C18H22ClFN6S/c19-14-11(3-7-23-15(14)20)27-17-16(22)25-13(10-24-17)26-8-5-18(6-9-26)4-1-2-12(18)21/h3,7,10,12H,1-2,4-6,8-9,21H2,(H2,22,25)/t12-/m1/s1
InChIKeyGMZCEULDZXJKTQ-GFCCVEGCSA-N
MW408.93 g/mol
LogP3.50
Rot. Bonds3

About (4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine

(4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine (PubChem CID 118238297) has the molecular formula C18H22ClFN6S and a molecular weight of 408.93 g/mol. Its IUPAC name is (4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
PubChem CID118238297
Molecular FormulaC18H22ClFN6S
Molecular Weight408.93 g/mol
Exact Mass408.13
IUPAC Name(4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
SMILESNc1nc(N2CCC3(CCC[C@H]3N)CC2)cnc1Sc1ccnc(F)c1Cl
InChIInChI=1S/C18H22ClFN6S/c19-14-11(3-7-23-15(14)20)27-17-16(22)25-13(10-24-17)26-8-5-18(6-9-26)4-1-2-12(18)21/h3,7,10,12H,1-2,4-6,8-9,21H2,(H2,22,25)/t12-/m1/s1
InChIKeyGMZCEULDZXJKTQ-GFCCVEGCSA-N
XLogP3.50
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine (CID 118238297) is (4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine is Nc1nc(N2CCC3(CCC[C@H]3N)CC2)cnc1Sc1ccnc(F)c1Cl.
What is the InChIKey of (4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine?
The InChIKey is GMZCEULDZXJKTQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22ClFN6S/c19-14-11(3-7-23-15(14)20)27-17-16(22)25-13(10-24-17)26-8-5-18(6-9-26)4-1-2-12(18)21/h3,7,10,12H,1-2,4-6,8-9,21H2,(H2,22,25)/t12-/m1/s1.
What are the key properties of (4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine?
(4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine has a molecular weight of 408.93 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 118238297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).