(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-3-methyl-8-[7-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;sulfane

C58H81N19O3S4 — CID 158452470

About (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-3-methyl-8-[7-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;sulfane

(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-3-methyl-8-[7-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;sulfane (PubChem CID 158452470) has the molecular formula C58H81N19O3S4 and a molecular weight of 1220.68 g/mol. Its IUPAC name is (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-3-methyl-8-[7-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;sulfane.

Molecular Properties

• Compound Name: (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-3-methyl-8-[7-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;sulfane
• PubChem CID: 158452470
• Molecular Formula: C58H81N19O3S4
• Molecular Weight: 1220.68 g/mol
• Exact Mass: 1219.57
• IUPAC Name: (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-3-methyl-8-[7-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;sulfane
• SMILES: C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(-c7ccn(C)n7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3cnc4c(n3)CN=C4N3CCCc4nc(-c5ccn(C)n5)ccc43)CC2)[C@@H]1N.S.S.S.S
• InChI: InChI=1S/C31H40N10O2.C27H33N9O.4H2S/c1-20-28(32)31(19-43-20)11-15-39(16-12-31)25-18-33-27-29(35-25)41(26-7-3-4-17-42-26)37-30(27)40-13-5-6-23-24(40)9-8-21(34-23)22-10-14-38(2)36-22;1-17-25(28)27(16-37-17)8-12-35(13-9-27)23-15-29-24-21(32-23)14-30-26(24)36-10-3-4-20-22(36)6-5-18(31-20)19-7-11-34(2)33-19;;;;/h8-10,14,18,20,26,28H,3-7,11-13,15-17,19,32H2,1-2H3;5-7,11,15,17,25H,3-4,8-10,12-14,16,28H2,1-2H3;4*1H2/t20-,26?,28+;17-,25+;;;;/m00..../s1
• InChIKey: HEDZCXWXSXRIMC-XHUJTZOISA-N
• XLogP: 6.51
• TPSA: 235.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 6
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1220.68
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-3-methyl-8-[7-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;sulfane?

The IUPAC name of (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-3-methyl-8-[7-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;sulfane (CID 158452470) is (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-3-methyl-8-[7-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;sulfane.

What is the SMILES notation for (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-3-methyl-8-[7-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;sulfane?

The canonical SMILES for (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-3-methyl-8-[7-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;sulfane is C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(-c7ccn(C)n7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3cnc4c(n3)CN=C4N3CCCc4nc(-c5ccn(C)n5)ccc43)CC2)[C@@H]1N.S.S.S.S.

What is the InChIKey of (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-3-methyl-8-[7-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;sulfane?

The InChIKey is HEDZCXWXSXRIMC-XHUJTZOISA-N. The full InChI is InChI=1S/C31H40N10O2.C27H33N9O.4H2S/c1-20-28(32)31(19-43-20)11-15-39(16-12-31)25-18-33-27-29(35-25)41(26-7-3-4-17-42-26)37-30(27)40-13-5-6-23-24(40)9-8-21(34-23)22-10-14-38(2)36-22;1-17-25(28)27(16-37-17)8-12-35(13-9-27)23-15-29-24-21(32-23)14-30-26(24)36-10-3-4-20-22(36)6-5-18(31-20)19-7-11-34(2)33-19;;;;/h8-10,14,18,20,26,28H,3-7,11-13,15-17,19,32H2,1-2H3;5-7,11,15,17,25H,3-4,8-10,12-14,16,28H2,1-2H3;4*1H2/t20-,26?,28+;17-,25+;;;;/m00..../s1.

What are the key properties of (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-3-methyl-8-[7-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;sulfane?

(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-3-methyl-8-[7-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;sulfane has a molecular weight of 1220.68 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-3-methyl-8-[7-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;sulfane is sourced from PubChem (CID 158452470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).