(3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine;(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-propan-2-ylidene-8-azaspiro[4.5]decan-4-amine;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]oxazole-5,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol

C126H153Cl6N41O4S7 — CID 163754054

IUPAC(3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine;(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-propan-2-ylidene-8-azaspiro[4.5]decan-4-amine;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]oxazole-5,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol
SMILESC/C=C1\CCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)[C@@H]1N.C=C1CCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)[C@@H]1N.CC(C)=C1CCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)[C@@H]1N.Cc1nc(N2CCC3(CC2)Cc2ccccc2[C@H]3N)c(CO)nc1Sc1ccnc(N)c1Cl.Cc1nc(N2CCC3(CC2)Cc2ncoc2[C@H]3N)c(CO)nc1Sc1ccnc(N)c1Cl.Cc1nc(N2CCC3(CC2)Cc2ncsc2[C@H]3N)c(CO)nc1Sc1ccnc(N)c1Cl
InChIInChI=1S/C24H27ClN6OS.C21H24ClN7O2S.C21H24ClN7OS2.C21H28ClN7S.C20H26ClN7S.C19H24ClN7S/c1-14-23(33-18-6-9-28-21(27)19(18)25)30-17(13-32)22(29-14)31-10-7-24(8-11-31)12-15-4-2-3-5-16(15)20(24)26;2*1-11-20(32-14-2-5-25-18(24)15(14)22)28-13(9-30)19(27-11)29-6-3-21(4-7-29)8-12-16(17(21)23)31-10-26-12;1-12(2)13-3-5-21(17(13)23)6-9-29(10-7-21)15-11-27-20(19(25)28-15)30-14-4-8-26-18(24)16(14)22;1-2-12-3-5-20(16(12)22)6-9-28(10-7-20)14-11-26-19(18(24)27-14)29-13-4-8-25-17(23)15(13)21;1-11-2-4-19(15(11)21)5-8-27(9-6-19)13-10-25-18(17(23)26-13)28-12-3-7-24-16(22)14(12)20/h2-6,9,20,32H,7-8,10-13,26H2,1H3,(H2,27,28);2*2,5,10,17,30H,3-4,6-9,23H2,1H3,(H2,24,25);4,8,11,17H,3,5-7,9-10,23H2,1-2H3,(H2,24,26)(H2,25,28);2,4,8,11,16H,3,5-7,9-10,22H2,1H3,(H2,23,25)(H2,24,27);3,7,10,15H,1-2,4-6,8-9,21H2,(H2,22,24)(H2,23,26)/b;;;;12-2+;/t20-;3*17-;16-;15-/m111111/s1
InChIKeyLSMNMDCZOMCGOJ-FSWUNHFNSA-N
MW2743.08 g/mol
LogP20.63
Rot. Bonds21

About (3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine;(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-propan-2-ylidene-8-azaspiro[4.5]decan-4-amine;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]oxazole-5,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol

(3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine;(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-propan-2-ylidene-8-azaspiro[4.5]decan-4-amine;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]oxazole-5,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol (PubChem CID 163754054) has the molecular formula C126H153Cl6N41O4S7 and a molecular weight of 2743.08 g/mol. Its IUPAC name is (3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine;(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-propan-2-ylidene-8-azaspiro[4.5]decan-4-amine;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]oxazole-5,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol.

Molecular Properties

Compound Name(3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine;(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-propan-2-ylidene-8-azaspiro[4.5]decan-4-amine;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]oxazole-5,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol
PubChem CID163754054
Molecular FormulaC126H153Cl6N41O4S7
Molecular Weight2743.08 g/mol
Exact Mass2737.92
IUPAC Name(3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine;(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-propan-2-ylidene-8-azaspiro[4.5]decan-4-amine;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]oxazole-5,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol
SMILESC/C=C1\CCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)[C@@H]1N.C=C1CCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)[C@@H]1N.CC(C)=C1CCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)[C@@H]1N.Cc1nc(N2CCC3(CC2)Cc2ccccc2[C@H]3N)c(CO)nc1Sc1ccnc(N)c1Cl.Cc1nc(N2CCC3(CC2)Cc2ncoc2[C@H]3N)c(CO)nc1Sc1ccnc(N)c1Cl.Cc1nc(N2CCC3(CC2)Cc2ncsc2[C@H]3N)c(CO)nc1Sc1ccnc(N)c1Cl
InChIInChI=1S/C24H27ClN6OS.C21H24ClN7O2S.C21H24ClN7OS2.C21H28ClN7S.C20H26ClN7S.C19H24ClN7S/c1-14-23(33-18-6-9-28-21(27)19(18)25)30-17(13-32)22(29-14)31-10-7-24(8-11-31)12-15-4-2-3-5-16(15)20(24)26;2*1-11-20(32-14-2-5-25-18(24)15(14)22)28-13(9-30)19(27-11)29-6-3-21(4-7-29)8-12-16(17(21)23)31-10-26-12;1-12(2)13-3-5-21(17(13)23)6-9-29(10-7-21)15-11-27-20(19(25)28-15)30-14-4-8-26-18(24)16(14)22;1-2-12-3-5-20(16(12)22)6-9-28(10-7-20)14-11-26-19(18(24)27-14)29-13-4-8-25-17(23)15(13)21;1-11-2-4-19(15(11)21)5-8-27(9-6-19)13-10-25-18(17(23)26-13)28-12-3-7-24-16(22)14(12)20/h2-6,9,20,32H,7-8,10-13,26H2,1H3,(H2,27,28);2*2,5,10,17,30H,3-4,6-9,23H2,1H3,(H2,24,25);4,8,11,17H,3,5-7,9-10,23H2,1-2H3,(H2,24,26)(H2,25,28);2,4,8,11,16H,3,5-7,9-10,22H2,1H3,(H2,23,25)(H2,24,27);3,7,10,15H,1-2,4-6,8-9,21H2,(H2,22,24)(H2,23,26)/b;;;;12-2+;/t20-;3*17-;16-;15-/m111111/s1
InChIKeyLSMNMDCZOMCGOJ-FSWUNHFNSA-N
XLogP20.63
TPSA741.37 Ų
H-Bond Donors18
H-Bond Acceptors52
Rotatable Bonds21
Heavy Atoms184
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002743.08
LogP ≤ 520.63
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1052

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine;(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-propan-2-ylidene-8-azaspiro[4.5]decan-4-amine;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]oxazole-5,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine;(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-propan-2-ylidene-8-azaspiro[4.5]decan-4-amine;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]oxazole-5,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol?
The IUPAC name of (3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine;(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-propan-2-ylidene-8-azaspiro[4.5]decan-4-amine;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]oxazole-5,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol (CID 163754054) is (3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine;(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-propan-2-ylidene-8-azaspiro[4.5]decan-4-amine;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]oxazole-5,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol.
What is the SMILES notation for (3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine;(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-propan-2-ylidene-8-azaspiro[4.5]decan-4-amine;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]oxazole-5,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol?
The canonical SMILES for (3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine;(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-propan-2-ylidene-8-azaspiro[4.5]decan-4-amine;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]oxazole-5,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol is C/C=C1\CCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)[C@@H]1N.C=C1CCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)[C@@H]1N.CC(C)=C1CCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)[C@@H]1N.Cc1nc(N2CCC3(CC2)Cc2ccccc2[C@H]3N)c(CO)nc1Sc1ccnc(N)c1Cl.Cc1nc(N2CCC3(CC2)Cc2ncoc2[C@H]3N)c(CO)nc1Sc1ccnc(N)c1Cl.Cc1nc(N2CCC3(CC2)Cc2ncsc2[C@H]3N)c(CO)nc1Sc1ccnc(N)c1Cl.
What is the InChIKey of (3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine;(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-propan-2-ylidene-8-azaspiro[4.5]decan-4-amine;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]oxazole-5,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol?
The InChIKey is LSMNMDCZOMCGOJ-FSWUNHFNSA-N. The full InChI is InChI=1S/C24H27ClN6OS.C21H24ClN7O2S.C21H24ClN7OS2.C21H28ClN7S.C20H26ClN7S.C19H24ClN7S/c1-14-23(33-18-6-9-28-21(27)19(18)25)30-17(13-32)22(29-14)31-10-7-24(8-11-31)12-15-4-2-3-5-16(15)20(24)26;2*1-11-20(32-14-2-5-25-18(24)15(14)22)28-13(9-30)19(27-11)29-6-3-21(4-7-29)8-12-16(17(21)23)31-10-26-12;1-12(2)13-3-5-21(17(13)23)6-9-29(10-7-21)15-11-27-20(19(25)28-15)30-14-4-8-26-18(24)16(14)22;1-2-12-3-5-20(16(12)22)6-9-28(10-7-20)14-11-26-19(18(24)27-14)29-13-4-8-25-17(23)15(13)21;1-11-2-4-19(15(11)21)5-8-27(9-6-19)13-10-25-18(17(23)26-13)28-12-3-7-24-16(22)14(12)20/h2-6,9,20,32H,7-8,10-13,26H2,1H3,(H2,27,28);2*2,5,10,17,30H,3-4,6-9,23H2,1H3,(H2,24,25);4,8,11,17H,3,5-7,9-10,23H2,1-2H3,(H2,24,26)(H2,25,28);2,4,8,11,16H,3,5-7,9-10,22H2,1H3,(H2,23,25)(H2,24,27);3,7,10,15H,1-2,4-6,8-9,21H2,(H2,22,24)(H2,23,26)/b;;;;12-2+;/t20-;3*17-;16-;15-/m111111/s1.
What are the key properties of (3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine;(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-propan-2-ylidene-8-azaspiro[4.5]decan-4-amine;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]oxazole-5,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol?
(3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine;(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-propan-2-ylidene-8-azaspiro[4.5]decan-4-amine;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]oxazole-5,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol has a molecular weight of 2743.08 g/mol, XLogP of 20.63, 21 rotatable bonds, 18 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethylidene-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methylidene-8-azaspiro[4.5]decan-4-amine;(4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-propan-2-ylidene-8-azaspiro[4.5]decan-4-amine;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]oxazole-5,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol;[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methylpyrazin-2-yl]methanol is sourced from PubChem (CID 163754054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).