(4R)-8-[6-amino-5-[[2-amino-5-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-(methylamino)-8-azaspiro[4.5]decan-2-ol

C39H49F6N13OS2 — CID 162141137

IUPAC(4R)-8-[6-amino-5-[[2-amino-5-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-(methylamino)-8-azaspiro[4.5]decan-2-ol
SMILESCN[C@@H]1C[C@H](O)CC12CCN(c1cnc(Sc3cccnc3C(F)(F)F)c(N)n1)CC2.Nc1cc(Sc2ncc(N3CCC4(CCC[C@H]4N)CC3)nc2N)c(C(F)(F)F)cn1
InChIInChI=1S/C20H25F3N6OS.C19H24F3N7S/c1-25-14-9-12(30)10-19(14)4-7-29(8-5-19)15-11-27-18(17(24)28-15)31-13-3-2-6-26-16(13)20(21,22)23;20-19(21,22)11-9-26-14(24)8-12(11)30-17-16(25)28-15(10-27-17)29-6-4-18(5-7-29)3-1-2-13(18)23/h2-3,6,11-12,14,25,30H,4-5,7-10H2,1H3,(H2,24,28);8-10,13H,1-7,23H2,(H2,24,26)(H2,25,28)/t12-,14+;13-/m01/s1
InChIKeyZJYBTLFRQKIVFL-DWHGSDFKSA-N
MW894.03 g/mol
LogP6.26
Rot. Bonds7

About (4R)-8-[6-amino-5-[[2-amino-5-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-(methylamino)-8-azaspiro[4.5]decan-2-ol

(4R)-8-[6-amino-5-[[2-amino-5-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-(methylamino)-8-azaspiro[4.5]decan-2-ol (PubChem CID 162141137) has the molecular formula C39H49F6N13OS2 and a molecular weight of 894.03 g/mol. Its IUPAC name is (4R)-8-[6-amino-5-[[2-amino-5-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-(methylamino)-8-azaspiro[4.5]decan-2-ol.

Molecular Properties

Compound Name(4R)-8-[6-amino-5-[[2-amino-5-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-(methylamino)-8-azaspiro[4.5]decan-2-ol
PubChem CID162141137
Molecular FormulaC39H49F6N13OS2
Molecular Weight894.03 g/mol
Exact Mass893.35
IUPAC Name(4R)-8-[6-amino-5-[[2-amino-5-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-(methylamino)-8-azaspiro[4.5]decan-2-ol
SMILESCN[C@@H]1C[C@H](O)CC12CCN(c1cnc(Sc3cccnc3C(F)(F)F)c(N)n1)CC2.Nc1cc(Sc2ncc(N3CCC4(CCC[C@H]4N)CC3)nc2N)c(C(F)(F)F)cn1
InChIInChI=1S/C20H25F3N6OS.C19H24F3N7S/c1-25-14-9-12(30)10-19(14)4-7-29(8-5-19)15-11-27-18(17(24)28-15)31-13-3-2-6-26-16(13)20(21,22)23;20-19(21,22)11-9-26-14(24)8-12(11)30-17-16(25)28-15(10-27-17)29-6-4-18(5-7-29)3-1-2-13(18)23/h2-3,6,11-12,14,25,30H,4-5,7-10H2,1H3,(H2,24,28);8-10,13H,1-7,23H2,(H2,24,26)(H2,25,28)/t12-,14+;13-/m01/s1
InChIKeyZJYBTLFRQKIVFL-DWHGSDFKSA-N
XLogP6.26
TPSA220.16 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500894.03
LogP ≤ 56.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze (4R)-8-[6-amino-5-[[2-amino-5-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-(methylamino)-8-azaspiro[4.5]decan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-8-[6-amino-5-[[2-amino-5-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-(methylamino)-8-azaspiro[4.5]decan-2-ol?
The IUPAC name of (4R)-8-[6-amino-5-[[2-amino-5-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-(methylamino)-8-azaspiro[4.5]decan-2-ol (CID 162141137) is (4R)-8-[6-amino-5-[[2-amino-5-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-(methylamino)-8-azaspiro[4.5]decan-2-ol.
What is the SMILES notation for (4R)-8-[6-amino-5-[[2-amino-5-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-(methylamino)-8-azaspiro[4.5]decan-2-ol?
The canonical SMILES for (4R)-8-[6-amino-5-[[2-amino-5-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-(methylamino)-8-azaspiro[4.5]decan-2-ol is CN[C@@H]1C[C@H](O)CC12CCN(c1cnc(Sc3cccnc3C(F)(F)F)c(N)n1)CC2.Nc1cc(Sc2ncc(N3CCC4(CCC[C@H]4N)CC3)nc2N)c(C(F)(F)F)cn1.
What is the InChIKey of (4R)-8-[6-amino-5-[[2-amino-5-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-(methylamino)-8-azaspiro[4.5]decan-2-ol?
The InChIKey is ZJYBTLFRQKIVFL-DWHGSDFKSA-N. The full InChI is InChI=1S/C20H25F3N6OS.C19H24F3N7S/c1-25-14-9-12(30)10-19(14)4-7-29(8-5-19)15-11-27-18(17(24)28-15)31-13-3-2-6-26-16(13)20(21,22)23;20-19(21,22)11-9-26-14(24)8-12(11)30-17-16(25)28-15(10-27-17)29-6-4-18(5-7-29)3-1-2-13(18)23/h2-3,6,11-12,14,25,30H,4-5,7-10H2,1H3,(H2,24,28);8-10,13H,1-7,23H2,(H2,24,26)(H2,25,28)/t12-,14+;13-/m01/s1.
What are the key properties of (4R)-8-[6-amino-5-[[2-amino-5-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-(methylamino)-8-azaspiro[4.5]decan-2-ol?
(4R)-8-[6-amino-5-[[2-amino-5-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-(methylamino)-8-azaspiro[4.5]decan-2-ol has a molecular weight of 894.03 g/mol, XLogP of 6.26, 7 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-[6-amino-5-[[2-amino-5-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-(methylamino)-8-azaspiro[4.5]decan-2-ol is sourced from PubChem (CID 162141137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).