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

C37H46ClF3N12OS2 — CID 159693278

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

(4S)-8-[6-amino-5-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine (PubChem CID 159693278) has the molecular formula C37H46ClF3N12OS2 and a molecular weight of 831.44 g/mol. Its IUPAC name is (4S)-8-[6-amino-5-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

• Compound Name: (4S)-8-[6-amino-5-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine
• PubChem CID: 159693278
• Molecular Formula: C37H46ClF3N12OS2
• Molecular Weight: 831.44 g/mol
• Exact Mass: 830.30
• IUPAC Name: (4S)-8-[6-amino-5-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine
• SMILES: C[C@H]1C[C@@H](N)C2(CCN(c3cnc(Sc4cccnc4C(F)(F)F)c(N)n3)CC2)C1.Nc1nc(N2CCC3(CC2)COC[C@H]3N)cnc1Sc1cccnc1Cl
• InChI: InChI=1S/C20H25F3N6S.C17H21ClN6OS/c1-12-9-14(24)19(10-12)4-7-29(8-5-19)15-11-27-18(17(25)28-15)30-13-3-2-6-26-16(13)20(21,22)23;18-14-11(2-1-5-21-14)26-16-15(20)23-13(8-22-16)24-6-3-17(4-7-24)10-25-9-12(17)19/h2-3,6,11-12,14H,4-5,7-10,24H2,1H3,(H2,25,28);1-2,5,8,12H,3-4,6-7,9-10,19H2,(H2,20,23)/t12-,14+;12-/m01/s1
• InChIKey: MWRLAQBUNBZJSU-WTSFJIJXSA-N
• XLogP: 6.17
• TPSA: 197.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.44
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-8-[6-amino-5-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine?

The IUPAC name of (4S)-8-[6-amino-5-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine (CID 159693278) is (4S)-8-[6-amino-5-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine.

What is the SMILES notation for (4S)-8-[6-amino-5-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine?

The canonical SMILES for (4S)-8-[6-amino-5-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine is C[C@H]1C[C@@H](N)C2(CCN(c3cnc(Sc4cccnc4C(F)(F)F)c(N)n3)CC2)C1.Nc1nc(N2CCC3(CC2)COC[C@H]3N)cnc1Sc1cccnc1Cl.

What is the InChIKey of (4S)-8-[6-amino-5-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine?

The InChIKey is MWRLAQBUNBZJSU-WTSFJIJXSA-N. The full InChI is InChI=1S/C20H25F3N6S.C17H21ClN6OS/c1-12-9-14(24)19(10-12)4-7-29(8-5-19)15-11-27-18(17(25)28-15)30-13-3-2-6-26-16(13)20(21,22)23;18-14-11(2-1-5-21-14)26-16-15(20)23-13(8-22-16)24-6-3-17(4-7-24)10-25-9-12(17)19/h2-3,6,11-12,14H,4-5,7-10,24H2,1H3,(H2,25,28);1-2,5,8,12H,3-4,6-7,9-10,19H2,(H2,20,23)/t12-,14+;12-/m01/s1.

What are the key properties of (4S)-8-[6-amino-5-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine?

(4S)-8-[6-amino-5-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine has a molecular weight of 831.44 g/mol, XLogP of 6.17, 6 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-8-[6-amino-5-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 159693278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).