[5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate

C24H40N6O4S2 — CID 171726021

About [5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate

[5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate (PubChem CID 171726021) has the molecular formula C24H40N6O4S2 and a molecular weight of 540.76 g/mol. Its IUPAC name is [5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate.

Molecular Properties

• Compound Name: [5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate
• PubChem CID: 171726021
• Molecular Formula: C24H40N6O4S2
• Molecular Weight: 540.76 g/mol
• Exact Mass: 540.26
• IUPAC Name: [5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate
• SMILES: Cc1[nH]nc2nc(COS(=O)C(C)(C)C)c(N3CCC4(CC3)CO[C@@H](C)[C@H]4NS(=O)C(C)(C)C)nc12
• InChI: InChI=1S/C24H40N6O4S2/c1-15-18-20(28-27-15)25-17(13-34-36(32)23(6,7)8)21(26-18)30-11-9-24(10-12-30)14-33-16(2)19(24)29-35(31)22(3,4)5/h16,19,29H,9-14H2,1-8H3,(H,25,27,28)/t16-,19+,35?,36?/m0/s1
• InChIKey: BDGKBNKEIYDBDN-HGSWXYAESA-N
• XLogP: 3.07
• TPSA: 122.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.76
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate?

The IUPAC name of [5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate (CID 171726021) is [5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate.

What is the SMILES notation for [5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate?

The canonical SMILES for [5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate is Cc1[nH]nc2nc(COS(=O)C(C)(C)C)c(N3CCC4(CC3)CO[C@@H](C)[C@H]4NS(=O)C(C)(C)C)nc12.

What is the InChIKey of [5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate?

The InChIKey is BDGKBNKEIYDBDN-HGSWXYAESA-N. The full InChI is InChI=1S/C24H40N6O4S2/c1-15-18-20(28-27-15)25-17(13-34-36(32)23(6,7)8)21(26-18)30-11-9-24(10-12-30)14-33-16(2)19(24)29-35(31)22(3,4)5/h16,19,29H,9-14H2,1-8H3,(H,25,27,28)/t16-,19+,35?,36?/m0/s1.

What are the key properties of [5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate?

[5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate has a molecular weight of 540.76 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate is sourced from PubChem (CID 171726021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).