(4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;6-(2-methyl-3-oxa-1,8-diazaspiro[4.5]dec-1-en-8-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine

C36H42ClF3N12OS2 — CID 159012693

About (4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;6-(2-methyl-3-oxa-1,8-diazaspiro[4.5]dec-1-en-8-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine

(4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;6-(2-methyl-3-oxa-1,8-diazaspiro[4.5]dec-1-en-8-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine (PubChem CID 159012693) has the molecular formula C36H42ClF3N12OS2 and a molecular weight of 815.40 g/mol. Its IUPAC name is (4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;6-(2-methyl-3-oxa-1,8-diazaspiro[4.5]dec-1-en-8-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine.

Molecular Properties

• Compound Name: (4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;6-(2-methyl-3-oxa-1,8-diazaspiro[4.5]dec-1-en-8-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine
• PubChem CID: 159012693
• Molecular Formula: C36H42ClF3N12OS2
• Molecular Weight: 815.40 g/mol
• Exact Mass: 814.27
• IUPAC Name: (4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;6-(2-methyl-3-oxa-1,8-diazaspiro[4.5]dec-1-en-8-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine
• SMILES: CC1=NC2(CCN(c3cnc(Sc4cccnc4C(F)(F)F)c(N)n3)CC2)CO1.Nc1nc(N2CCC3(CCC[C@H]3N)CC2)cnc1Sc1ccncc1Cl
• InChI: InChI=1S/C18H23ClN6S.C18H19F3N6OS/c19-12-10-22-7-3-13(12)26-17-16(21)24-15(11-23-17)25-8-5-18(6-9-25)4-1-2-14(18)20;1-11-26-17(10-28-11)4-7-27(8-5-17)13-9-24-16(15(22)25-13)29-12-3-2-6-23-14(12)18(19,20)21/h3,7,10-11,14H,1-2,4-6,8-9,20H2,(H2,21,24);2-3,6,9H,4-5,7-8,10H2,1H3,(H2,22,25)/t14-;/m1./s1
• InChIKey: JSRQVHCIUAJFOL-PFEQFJNWSA-N
• XLogP: 6.77
• TPSA: 183.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.40
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;6-(2-methyl-3-oxa-1,8-diazaspiro[4.5]dec-1-en-8-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine?

The IUPAC name of (4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;6-(2-methyl-3-oxa-1,8-diazaspiro[4.5]dec-1-en-8-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine (CID 159012693) is (4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;6-(2-methyl-3-oxa-1,8-diazaspiro[4.5]dec-1-en-8-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine.

What is the SMILES notation for (4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;6-(2-methyl-3-oxa-1,8-diazaspiro[4.5]dec-1-en-8-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine?

The canonical SMILES for (4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;6-(2-methyl-3-oxa-1,8-diazaspiro[4.5]dec-1-en-8-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine is CC1=NC2(CCN(c3cnc(Sc4cccnc4C(F)(F)F)c(N)n3)CC2)CO1.Nc1nc(N2CCC3(CCC[C@H]3N)CC2)cnc1Sc1ccncc1Cl.

What is the InChIKey of (4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;6-(2-methyl-3-oxa-1,8-diazaspiro[4.5]dec-1-en-8-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine?

The InChIKey is JSRQVHCIUAJFOL-PFEQFJNWSA-N. The full InChI is InChI=1S/C18H23ClN6S.C18H19F3N6OS/c19-12-10-22-7-3-13(12)26-17-16(21)24-15(11-23-17)25-8-5-18(6-9-25)4-1-2-14(18)20;1-11-26-17(10-28-11)4-7-27(8-5-17)13-9-24-16(15(22)25-13)29-12-3-2-6-23-14(12)18(19,20)21/h3,7,10-11,14H,1-2,4-6,8-9,20H2,(H2,21,24);2-3,6,9H,4-5,7-8,10H2,1H3,(H2,22,25)/t14-;/m1./s1.

What are the key properties of (4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;6-(2-methyl-3-oxa-1,8-diazaspiro[4.5]dec-1-en-8-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine?

(4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;6-(2-methyl-3-oxa-1,8-diazaspiro[4.5]dec-1-en-8-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine has a molecular weight of 815.40 g/mol, XLogP of 6.77, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;6-(2-methyl-3-oxa-1,8-diazaspiro[4.5]dec-1-en-8-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine is sourced from PubChem (CID 159012693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).