[5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(1-methylindol-6-yl)pyrazolo[4,5-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate

C32H45N7O4S2 — CID 171726086

IUPAC[5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(1-methylindol-6-yl)pyrazolo[4,5-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate
SMILESC[C@@H]1OCC2(CCN(c3nc4cnn(-c5ccc6ccn(C)c6c5)c4nc3COS(=O)C(C)(C)C)CC2)[C@@H]1NS(=O)C(C)(C)C
InChIInChI=1S/C32H45N7O4S2/c1-21-27(36-44(40)30(2,3)4)32(20-42-21)12-15-38(16-13-32)28-25(19-43-45(41)31(5,6)7)35-29-24(34-28)18-33-39(29)23-10-9-22-11-14-37(8)26(22)17-23/h9-11,14,17-18,21,27,36H,12-13,15-16,19-20H2,1-8H3/t21-,27+,44?,45?/m0/s1
InChIKeyRHASANUJJNDSRO-CWXUNJRCSA-N
MW655.89 g/mol
LogP4.71
Rot. Bonds7

About [5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(1-methylindol-6-yl)pyrazolo[4,5-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]-1-(1-methylindol-6-yl)pyrazolo[4,5-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate (PubChem CID 171726086) has the molecular formula C32H45N7O4S2 and a molecular weight of 655.89 g/mol. Its IUPAC name is [5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(1-methylindol-6-yl)pyrazolo[4,5-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]-1-(1-methylindol-6-yl)pyrazolo[4,5-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate
PubChem CID171726086
Molecular FormulaC32H45N7O4S2
Molecular Weight655.89 g/mol
Exact Mass655.30
IUPAC Name[5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(1-methylindol-6-yl)pyrazolo[4,5-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate
SMILESC[C@@H]1OCC2(CCN(c3nc4cnn(-c5ccc6ccn(C)c6c5)c4nc3COS(=O)C(C)(C)C)CC2)[C@@H]1NS(=O)C(C)(C)C
InChIInChI=1S/C32H45N7O4S2/c1-21-27(36-44(40)30(2,3)4)32(20-42-21)12-15-38(16-13-32)28-25(19-43-45(41)31(5,6)7)35-29-24(34-28)18-33-39(29)23-10-9-22-11-14-37(8)26(22)17-23/h9-11,14,17-18,21,27,36H,12-13,15-16,19-20H2,1-8H3/t21-,27+,44?,45?/m0/s1
InChIKeyRHASANUJJNDSRO-CWXUNJRCSA-N
XLogP4.71
TPSA116.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.89
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(1-methylindol-6-yl)pyrazolo[4,5-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate with MolForge

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Related Compounds

[5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-[1-(difluoromethyl)indazol-6-yl]pyrazolo[4,5-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate
CID 171726110
[5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(7-fluoro-2-methylindazol-6-yl)pyrazolo[4,5-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate
CID 171726012
[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
[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(1-methylindol-5-yl)pyrazolo[4,5-b]pyrazin-6-yl]methanol
CID 167304933
[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(3-methylbenzimidazol-5-yl)pyrazolo[4,5-b]pyrazin-6-yl]methanol
CID 171726093
N-[8-(5-bromo-6-methylimidazo[1,5-a]pyrazin-8-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
CID 135240953
[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(2-methylindazol-6-yl)pyrazolo[4,5-b]pyrazin-6-yl]methanol
CID 171725997
ethyl 6-bromo-3-[(3S,4S)-4-[[(R)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazine-2-carboxylate
CID 164540381
tert-butyl (3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 146669891
tert-butyl 4-[[(R)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 146157677
(R)-2-methyl-N-[(3S,4S)-3-methyl-8-[1-methyl-6-(oxomethylidene)-5-(1H-pyrrolo[2,3-b]pyridin-4-ylsulfanyl)pyrimidin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]propane-2-sulfinamide
CID 176516664
tert-butyl-[[(3S,4S)-8-(8-iodo-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium
CID 174004892

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]-1-(1-methylindol-6-yl)pyrazolo[4,5-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]-1-(1-methylindol-6-yl)pyrazolo[4,5-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate (CID 171726086) is [5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(1-methylindol-6-yl)pyrazolo[4,5-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]-1-(1-methylindol-6-yl)pyrazolo[4,5-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]-1-(1-methylindol-6-yl)pyrazolo[4,5-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate is C[C@@H]1OCC2(CCN(c3nc4cnn(-c5ccc6ccn(C)c6c5)c4nc3COS(=O)C(C)(C)C)CC2)[C@@H]1NS(=O)C(C)(C)C.
What is the InChIKey of [5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(1-methylindol-6-yl)pyrazolo[4,5-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate?
The InChIKey is RHASANUJJNDSRO-CWXUNJRCSA-N. The full InChI is InChI=1S/C32H45N7O4S2/c1-21-27(36-44(40)30(2,3)4)32(20-42-21)12-15-38(16-13-32)28-25(19-43-45(41)31(5,6)7)35-29-24(34-28)18-33-39(29)23-10-9-22-11-14-37(8)26(22)17-23/h9-11,14,17-18,21,27,36H,12-13,15-16,19-20H2,1-8H3/t21-,27+,44?,45?/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]-1-(1-methylindol-6-yl)pyrazolo[4,5-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]-1-(1-methylindol-6-yl)pyrazolo[4,5-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate has a molecular weight of 655.89 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 10 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]-1-(1-methylindol-6-yl)pyrazolo[4,5-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate is sourced from PubChem (CID 171726086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).