(3R,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

C122H148Cl10N40O7S7 — CID 158338897

IUPAC(3R,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cc(N)nc(Cl)c4Cl)cn3)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)cn3)CC2)[C@@H]1N.C[C@H]1OCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)cn3)CC2)[C@@H]1N.N[C@@H]1COCC12CCN(c1cnc(Sc3ccnc(Cl)c3Cl)cn1)CC2.N[C@@H]1COCC12CCN(c1cnc(Sc3ccncc3Cl)cn1)CC2.Nc1cc(Sc2cnc(N3CCC4(CC3)COC[C@H]4N)cn2)c(Cl)c(Cl)n1.Nc1nccc(Sc2cnc(N3CCC4(CC3)COC[C@H]4N)cn2)c1Cl
InChIInChI=1S/C18H22Cl2N6OS.2C18H23ClN6OS.C17H20Cl2N6OS.C17H19Cl2N5OS.C17H21ClN6OS.C17H20ClN5OS/c1-10-16(22)18(9-27-10)2-4-26(5-3-18)13-7-24-14(8-23-13)28-11-6-12(21)25-17(20)15(11)19;2*1-11-16(20)18(10-26-11)3-6-25(7-4-18)13-8-24-14(9-23-13)27-12-2-5-22-17(21)15(12)19;18-15-10(5-12(21)24-16(15)19)27-14-7-22-13(6-23-14)25-3-1-17(2-4-25)9-26-8-11(17)20;18-15-11(1-4-21-16(15)19)26-14-8-22-13(7-23-14)24-5-2-17(3-6-24)10-25-9-12(17)20;18-15-11(1-4-21-16(15)20)26-14-8-22-13(7-23-14)24-5-2-17(3-6-24)10-25-9-12(17)19;18-12-7-20-4-1-13(12)25-16-9-21-15(8-22-16)23-5-2-17(3-6-23)11-24-10-14(17)19/h6-8,10,16H,2-5,9,22H2,1H3,(H2,21,25);2*2,5,8-9,11,16H,3-4,6-7,10,20H2,1H3,(H2,21,22);5-7,11H,1-4,8-9,20H2,(H2,21,24);1,4,7-8,12H,2-3,5-6,9-10,20H2;1,4,7-8,12H,2-3,5-6,9-10,19H2,(H2,20,21);1,4,7-9,14H,2-3,5-6,10-11,19H2/t10-,16+;11-,16+;11-,16-;11-;2*12-;14-/m0011111/s1
InChIKeyGQXOCBOLGGGXIW-BIJBSQFUSA-N
MW2865.80 g/mol
LogP19.38
Rot. Bonds21

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

(3R,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 158338897) has the molecular formula C122H148Cl10N40O7S7 and a molecular weight of 2865.80 g/mol. Its IUPAC name is (3R,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3R,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID158338897
Molecular FormulaC122H148Cl10N40O7S7
Molecular Weight2865.80 g/mol
Exact Mass2858.74
IUPAC Name(3R,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cc(N)nc(Cl)c4Cl)cn3)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)cn3)CC2)[C@@H]1N.C[C@H]1OCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)cn3)CC2)[C@@H]1N.N[C@@H]1COCC12CCN(c1cnc(Sc3ccnc(Cl)c3Cl)cn1)CC2.N[C@@H]1COCC12CCN(c1cnc(Sc3ccncc3Cl)cn1)CC2.Nc1cc(Sc2cnc(N3CCC4(CC3)COC[C@H]4N)cn2)c(Cl)c(Cl)n1.Nc1nccc(Sc2cnc(N3CCC4(CC3)COC[C@H]4N)cn2)c1Cl
InChIInChI=1S/C18H22Cl2N6OS.2C18H23ClN6OS.C17H20Cl2N6OS.C17H19Cl2N5OS.C17H21ClN6OS.C17H20ClN5OS/c1-10-16(22)18(9-27-10)2-4-26(5-3-18)13-7-24-14(8-23-13)28-11-6-12(21)25-17(20)15(11)19;2*1-11-16(20)18(10-26-11)3-6-25(7-4-18)13-8-24-14(9-23-13)27-12-2-5-22-17(21)15(12)19;18-15-10(5-12(21)24-16(15)19)27-14-7-22-13(6-23-14)25-3-1-17(2-4-25)9-26-8-11(17)20;18-15-11(1-4-21-16(15)19)26-14-8-22-13(7-23-14)24-5-2-17(3-6-24)10-25-9-12(17)20;18-15-11(1-4-21-16(15)20)26-14-8-22-13(7-23-14)24-5-2-17(3-6-24)10-25-9-12(17)19;18-12-7-20-4-1-13(12)25-16-9-21-15(8-22-16)23-5-2-17(3-6-23)11-24-10-14(17)19/h6-8,10,16H,2-5,9,22H2,1H3,(H2,21,25);2*2,5,8-9,11,16H,3-4,6-7,10,20H2,1H3,(H2,21,22);5-7,11H,1-4,8-9,20H2,(H2,21,24);1,4,7-8,12H,2-3,5-6,9-10,20H2;1,4,7-8,12H,2-3,5-6,9-10,19H2,(H2,20,21);1,4,7-9,14H,2-3,5-6,10-11,19H2/t10-,16+;11-,16+;11-,16-;11-;2*12-;14-/m0011111/s1
InChIKeyGQXOCBOLGGGXIW-BIJBSQFUSA-N
XLogP19.38
TPSA670.22 Ų
H-Bond Donors12
H-Bond Acceptors54
Rotatable Bonds21
Heavy Atoms186
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002865.80
LogP ≤ 519.38
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1054

Computed Properties (RDKit)

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

Analyze (3R,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3R,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 158338897) is (3R,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3R,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3R,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3cnc(Sc4cc(N)nc(Cl)c4Cl)cn3)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)cn3)CC2)[C@@H]1N.C[C@H]1OCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)cn3)CC2)[C@@H]1N.N[C@@H]1COCC12CCN(c1cnc(Sc3ccnc(Cl)c3Cl)cn1)CC2.N[C@@H]1COCC12CCN(c1cnc(Sc3ccncc3Cl)cn1)CC2.Nc1cc(Sc2cnc(N3CCC4(CC3)COC[C@H]4N)cn2)c(Cl)c(Cl)n1.Nc1nccc(Sc2cnc(N3CCC4(CC3)COC[C@H]4N)cn2)c1Cl.
What is the InChIKey of (3R,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is GQXOCBOLGGGXIW-BIJBSQFUSA-N. The full InChI is InChI=1S/C18H22Cl2N6OS.2C18H23ClN6OS.C17H20Cl2N6OS.C17H19Cl2N5OS.C17H21ClN6OS.C17H20ClN5OS/c1-10-16(22)18(9-27-10)2-4-26(5-3-18)13-7-24-14(8-23-13)28-11-6-12(21)25-17(20)15(11)19;2*1-11-16(20)18(10-26-11)3-6-25(7-4-18)13-8-24-14(9-23-13)27-12-2-5-22-17(21)15(12)19;18-15-10(5-12(21)24-16(15)19)27-14-7-22-13(6-23-14)25-3-1-17(2-4-25)9-26-8-11(17)20;18-15-11(1-4-21-16(15)19)26-14-8-22-13(7-23-14)24-5-2-17(3-6-24)10-25-9-12(17)20;18-15-11(1-4-21-16(15)20)26-14-8-22-13(7-23-14)24-5-2-17(3-6-24)10-25-9-12(17)19;18-12-7-20-4-1-13(12)25-16-9-21-15(8-22-16)23-5-2-17(3-6-23)11-24-10-14(17)19/h6-8,10,16H,2-5,9,22H2,1H3,(H2,21,25);2*2,5,8-9,11,16H,3-4,6-7,10,20H2,1H3,(H2,21,22);5-7,11H,1-4,8-9,20H2,(H2,21,24);1,4,7-8,12H,2-3,5-6,9-10,20H2;1,4,7-8,12H,2-3,5-6,9-10,19H2,(H2,20,21);1,4,7-9,14H,2-3,5-6,10-11,19H2/t10-,16+;11-,16+;11-,16-;11-;2*12-;14-/m0011111/s1.
What are the key properties of (3R,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3R,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 2865.80 g/mol, XLogP of 19.38, 21 rotatable bonds, 12 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 158338897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).