[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol;[6-[(2-amino-5-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol;[2-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-yl]methanol;[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]methanol;sulfane

C77H115Cl5N22O8S12 — CID 158479620

IUPAC[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol;[6-[(2-amino-5-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol;[2-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-yl]methanol;[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]methanol;sulfane
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)nc3CO)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4cc(N)ncc4Cl)nc3CO)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4cccc(Cl)c4Cl)nc3CO)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc(N)c4Cl)nc3CO)CC2)[C@@H]1N.S.S.S.S.S.S.S.S
InChIInChI=1S/C20H24Cl2N4O2S.3C19H25ClN6O2S.8H2S/c1-12-18(23)20(11-28-12)5-7-26(8-6-20)19-14(10-27)25-16(9-24-19)29-15-4-2-3-13(21)17(15)22;1-11-16(21)19(10-28-11)3-6-26(7-4-19)13-8-24-18(25-12(13)9-27)29-14-2-5-23-17(22)15(14)20;1-11-16(21)19(10-28-11)3-6-26(7-4-19)18-12(9-27)25-14(8-24-18)29-13-2-5-23-17(22)15(13)20;1-11-17(22)19(10-28-11)2-4-26(5-3-19)18-13(9-27)25-16(8-24-18)29-14-6-15(21)23-7-12(14)20;;;;;;;;/h2-4,9,12,18,27H,5-8,10-11,23H2,1H3;2*2,5,8,11,16,27H,3-4,6-7,9-10,21H2,1H3,(H2,22,23);6-8,11,17,27H,2-5,9-10,22H2,1H3,(H2,21,23);8*1H2/t12-,18+;2*11-,16+;11-,17+;;;;;;;;/m0000......../s1
InChIKeyHHJBHKJLKMLWTO-IGLSQKBQSA-N
MW2038.98 g/mol
LogP10.91
Rot. Bonds16

About [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol;[6-[(2-amino-5-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol;[2-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-yl]methanol;[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]methanol;sulfane

[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol;[6-[(2-amino-5-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol;[2-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-yl]methanol;[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]methanol;sulfane (PubChem CID 158479620) has the molecular formula C77H115Cl5N22O8S12 and a molecular weight of 2038.98 g/mol. Its IUPAC name is [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol;[6-[(2-amino-5-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol;[2-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-yl]methanol;[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]methanol;sulfane.

Molecular Properties

Compound Name[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol;[6-[(2-amino-5-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol;[2-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-yl]methanol;[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]methanol;sulfane
PubChem CID158479620
Molecular FormulaC77H115Cl5N22O8S12
Molecular Weight2038.98 g/mol
Exact Mass2034.44
IUPAC Name[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol;[6-[(2-amino-5-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol;[2-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-yl]methanol;[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]methanol;sulfane
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)nc3CO)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4cc(N)ncc4Cl)nc3CO)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4cccc(Cl)c4Cl)nc3CO)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc(N)c4Cl)nc3CO)CC2)[C@@H]1N.S.S.S.S.S.S.S.S
InChIInChI=1S/C20H24Cl2N4O2S.3C19H25ClN6O2S.8H2S/c1-12-18(23)20(11-28-12)5-7-26(8-6-20)19-14(10-27)25-16(9-24-19)29-15-4-2-3-13(21)17(15)22;1-11-16(21)19(10-28-11)3-6-26(7-4-19)13-8-24-18(25-12(13)9-27)29-14-2-5-23-17(22)15(14)20;1-11-16(21)19(10-28-11)3-6-26(7-4-19)18-12(9-27)25-14(8-24-18)29-13-2-5-23-17(22)15(13)20;1-11-17(22)19(10-28-11)2-4-26(5-3-19)18-13(9-27)25-16(8-24-18)29-14-6-15(21)23-7-12(14)20;;;;;;;;/h2-4,9,12,18,27H,5-8,10-11,23H2,1H3;2*2,5,8,11,16,27H,3-4,6-7,9-10,21H2,1H3,(H2,22,23);6-8,11,17,27H,2-5,9-10,22H2,1H3,(H2,21,23);8*1H2/t12-,18+;2*11-,16+;11-,17+;;;;;;;;/m0000......../s1
InChIKeyHHJBHKJLKMLWTO-IGLSQKBQSA-N
XLogP10.91
TPSA454.73 Ų
H-Bond Donors11
H-Bond Acceptors34
Rotatable Bonds16
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002038.98
LogP ≤ 510.91
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1034

Analyze [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol;[6-[(2-amino-5-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol;[2-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-yl]methanol;[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]methanol;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol;[6-[(2-amino-5-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol;[2-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-yl]methanol;[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]methanol;sulfane?
The IUPAC name of [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol;[6-[(2-amino-5-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol;[2-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-yl]methanol;[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]methanol;sulfane (CID 158479620) is [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol;[6-[(2-amino-5-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol;[2-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-yl]methanol;[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]methanol;sulfane.
What is the SMILES notation for [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol;[6-[(2-amino-5-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol;[2-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-yl]methanol;[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]methanol;sulfane?
The canonical SMILES for [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol;[6-[(2-amino-5-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol;[2-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-yl]methanol;[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]methanol;sulfane is C[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)nc3CO)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4cc(N)ncc4Cl)nc3CO)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4cccc(Cl)c4Cl)nc3CO)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc(N)c4Cl)nc3CO)CC2)[C@@H]1N.S.S.S.S.S.S.S.S.
What is the InChIKey of [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol;[6-[(2-amino-5-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol;[2-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-yl]methanol;[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]methanol;sulfane?
The InChIKey is HHJBHKJLKMLWTO-IGLSQKBQSA-N. The full InChI is InChI=1S/C20H24Cl2N4O2S.3C19H25ClN6O2S.8H2S/c1-12-18(23)20(11-28-12)5-7-26(8-6-20)19-14(10-27)25-16(9-24-19)29-15-4-2-3-13(21)17(15)22;1-11-16(21)19(10-28-11)3-6-26(7-4-19)13-8-24-18(25-12(13)9-27)29-14-2-5-23-17(22)15(14)20;1-11-16(21)19(10-28-11)3-6-26(7-4-19)18-12(9-27)25-14(8-24-18)29-13-2-5-23-17(22)15(13)20;1-11-17(22)19(10-28-11)2-4-26(5-3-19)18-13(9-27)25-16(8-24-18)29-14-6-15(21)23-7-12(14)20;;;;;;;;/h2-4,9,12,18,27H,5-8,10-11,23H2,1H3;2*2,5,8,11,16,27H,3-4,6-7,9-10,21H2,1H3,(H2,22,23);6-8,11,17,27H,2-5,9-10,22H2,1H3,(H2,21,23);8*1H2/t12-,18+;2*11-,16+;11-,17+;;;;;;;;/m0000......../s1.
What are the key properties of [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol;[6-[(2-amino-5-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol;[2-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-yl]methanol;[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]methanol;sulfane?
[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol;[6-[(2-amino-5-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol;[2-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-yl]methanol;[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]methanol;sulfane has a molecular weight of 2038.98 g/mol, XLogP of 10.91, 16 rotatable bonds, 11 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol;[6-[(2-amino-5-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol;[2-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-yl]methanol;[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]methanol;sulfane is sourced from PubChem (CID 158479620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).