(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

C26H34N6O3S2 — CID 176516664

IUPAC(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
SMILESC[C@@H]1OCC2(CCN(C3=NC=C(Sc4ccnc5[nH]ccc45)C(=C=O)N3C)CC2)[C@@H]1N[S@](=O)C(C)(C)C
InChIInChI=1S/C26H34N6O3S2/c1-17-22(30-37(34)25(2,3)4)26(16-35-17)8-12-32(13-9-26)24-29-14-21(19(15-33)31(24)5)36-20-7-11-28-23-18(20)6-10-27-23/h6-7,10-11,14,17,22,30H,8-9,12-13,16H2,1-5H3,(H,27,28)/t17-,22+,37+/m0/s1
InChIKeyOLBLTVPPPLGWOQ-ZGDKZAHGSA-N
MW542.73 g/mol
LogP3.43
Rot. Bonds4

About (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

(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 (PubChem CID 176516664) has the molecular formula C26H34N6O3S2 and a molecular weight of 542.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176516664
Molecular FormulaC26H34N6O3S2
Molecular Weight542.73 g/mol
Exact Mass542.21
IUPAC Name(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
SMILESC[C@@H]1OCC2(CCN(C3=NC=C(Sc4ccnc5[nH]ccc45)C(=C=O)N3C)CC2)[C@@H]1N[S@](=O)C(C)(C)C
InChIInChI=1S/C26H34N6O3S2/c1-17-22(30-37(34)25(2,3)4)26(16-35-17)8-12-32(13-9-26)24-29-14-21(19(15-33)31(24)5)36-20-7-11-28-23-18(20)6-10-27-23/h6-7,10-11,14,17,22,30H,8-9,12-13,16H2,1-5H3,(H,27,28)/t17-,22+,37+/m0/s1
InChIKeyOLBLTVPPPLGWOQ-ZGDKZAHGSA-N
XLogP3.43
TPSA102.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.73
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
tert-butyl (3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 146669891
[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
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
(3S,4S)-3-methyl-8-[3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 134473769
tert-butyl N-[(3S,4S)-3-methyl-8-(8-thieno[2,3-b]pyridin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 146535983
[[(3S,4S)-8-[4-amino-1-methyl-6-(oxomethylidene)pyrimidin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium
CID 176537575
[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
(R)-N-[7-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide
CID 144887444
(S)-N-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
CID 163686081
tert-butyl N-[(3S,4S)-8-[5-[[3-chloro-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-pyridinyl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 166915288
(S)-N-[(4S)-8-[6-amino-5-[(2,3-dioxo-1H-indol-4-yl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
CID 163646203

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1OCC2(CCN(C3=NC=C(Sc4ccnc5[nH]ccc45)C(=C=O)N3C)CC2)[C@@H]1N[S@](=O)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is OLBLTVPPPLGWOQ-ZGDKZAHGSA-N. The full InChI is InChI=1S/C26H34N6O3S2/c1-17-22(30-37(34)25(2,3)4)26(16-35-17)8-12-32(13-9-26)24-29-14-21(19(15-33)31(24)5)36-20-7-11-28-23-18(20)6-10-27-23/h6-7,10-11,14,17,22,30H,8-9,12-13,16H2,1-5H3,(H,27,28)/t17-,22+,37+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 542.73 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176516664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).