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

C17H20ClFN6OS — CID 118247775

IUPAC(4S)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESNc1nc(N2CCC3(CC2)COC[C@H]3N)cnc1Sc1ccnc(F)c1Cl
InChIInChI=1S/C17H20ClFN6OS/c18-13-10(1-4-22-14(13)19)27-16-15(21)24-12(7-23-16)25-5-2-17(3-6-25)9-26-8-11(17)20/h1,4,7,11H,2-3,5-6,8-9,20H2,(H2,21,24)/t11-/m1/s1
InChIKeyUOJDBUPVNRXOPB-LLVKDONJSA-N
MW410.91 g/mol
LogP2.34
Rot. Bonds3

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

(4S)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 118247775) has the molecular formula C17H20ClFN6OS and a molecular weight of 410.91 g/mol. Its IUPAC name is (4S)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(4S)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID118247775
Molecular FormulaC17H20ClFN6OS
Molecular Weight410.91 g/mol
Exact Mass410.11
IUPAC Name(4S)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESNc1nc(N2CCC3(CC2)COC[C@H]3N)cnc1Sc1ccnc(F)c1Cl
InChIInChI=1S/C17H20ClFN6OS/c18-13-10(1-4-22-14(13)19)27-16-15(21)24-12(7-23-16)25-5-2-17(3-6-25)9-26-8-11(17)20/h1,4,7,11H,2-3,5-6,8-9,20H2,(H2,21,24)/t11-/m1/s1
InChIKeyUOJDBUPVNRXOPB-LLVKDONJSA-N
XLogP2.34
TPSA103.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 52.34
H-Bond Donors ≤ 52
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 (4S)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (4S)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 118247775) is (4S)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (4S)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (4S)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is Nc1nc(N2CCC3(CC2)COC[C@H]3N)cnc1Sc1ccnc(F)c1Cl.
What is the InChIKey of (4S)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is UOJDBUPVNRXOPB-LLVKDONJSA-N. The full InChI is InChI=1S/C17H20ClFN6OS/c18-13-10(1-4-22-14(13)19)27-16-15(21)24-12(7-23-16)25-5-2-17(3-6-25)9-26-8-11(17)20/h1,4,7,11H,2-3,5-6,8-9,20H2,(H2,21,24)/t11-/m1/s1.
What are the key properties of (4S)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
(4S)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 410.91 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 118247775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).