tert-butyl 6-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carbonyl]-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;(methyldisulfanyl)methane

C26H36N6O3S3 — CID 176678189

IUPACtert-butyl 6-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carbonyl]-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;(methyldisulfanyl)methane
SMILESCSSC.Cc1c[nH]c2ncnc(N3C=C(C(=O)N4CC5=C(C4)N(C(=O)OC(C)(C)C)CCC5)SCC3)c12
InChIInChI=1S/C24H30N6O3S.C2H6S2/c1-15-10-25-20-19(15)21(27-14-26-20)28-8-9-34-18(13-28)22(31)29-11-16-6-5-7-30(17(16)12-29)23(32)33-24(2,3)4;1-3-4-2/h10,13-14H,5-9,11-12H2,1-4H3,(H,25,26,27);1-2H3
InChIKeyJUWBTNWOYDFXTM-UHFFFAOYSA-N
MW576.81 g/mol
LogP5.42
Rot. Bonds3

About tert-butyl 6-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carbonyl]-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;(methyldisulfanyl)methane

tert-butyl 6-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carbonyl]-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;(methyldisulfanyl)methane (PubChem CID 176678189) has the molecular formula C26H36N6O3S3 and a molecular weight of 576.81 g/mol. Its IUPAC name is tert-butyl 6-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carbonyl]-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;(methyldisulfanyl)methane.

Molecular Properties

Compound Nametert-butyl 6-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carbonyl]-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;(methyldisulfanyl)methane
PubChem CID176678189
Molecular FormulaC26H36N6O3S3
Molecular Weight576.81 g/mol
Exact Mass576.20
IUPAC Nametert-butyl 6-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carbonyl]-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;(methyldisulfanyl)methane
SMILESCSSC.Cc1c[nH]c2ncnc(N3C=C(C(=O)N4CC5=C(C4)N(C(=O)OC(C)(C)C)CCC5)SCC3)c12
InChIInChI=1S/C24H30N6O3S.C2H6S2/c1-15-10-25-20-19(15)21(27-14-26-20)28-8-9-34-18(13-28)22(31)29-11-16-6-5-7-30(17(16)12-29)23(32)33-24(2,3)4;1-3-4-2/h10,13-14H,5-9,11-12H2,1-4H3,(H,25,26,27);1-2H3
InChIKeyJUWBTNWOYDFXTM-UHFFFAOYSA-N
XLogP5.42
TPSA94.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.81
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 6-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carbonyl]-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;(methyldisulfanyl)methane with MolForge

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Related Compounds

(4-hydroxypiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone
CID 176678339
tert-butyl N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 159257289
azepane;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
CID 176678173
tert-butyl 4-(5-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 175580560
4-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 141207495
tert-butyl 3-cyclohexylidenepyrrolidine-1-carboxylate
CID 156839442
N-(2-aminocyclohexyl)-4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
CID 176678294
tert-butyl 6,7-dihydro-5H-[1,3]thiazolo[5,4-b]pyridine-4-carboxylate
CID 142484543
tert-butyl 3-[4-(dimethylaminomethylideneamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate
CID 178068978
ethyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71598883
tert-butyl 3-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 146365345
tert-butyl (2S)-4-(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 175580523

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carbonyl]-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;(methyldisulfanyl)methane?
The IUPAC name of tert-butyl 6-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carbonyl]-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;(methyldisulfanyl)methane (CID 176678189) is tert-butyl 6-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carbonyl]-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;(methyldisulfanyl)methane.
What is the SMILES notation for tert-butyl 6-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carbonyl]-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;(methyldisulfanyl)methane?
The canonical SMILES for tert-butyl 6-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carbonyl]-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;(methyldisulfanyl)methane is CSSC.Cc1c[nH]c2ncnc(N3C=C(C(=O)N4CC5=C(C4)N(C(=O)OC(C)(C)C)CCC5)SCC3)c12.
What is the InChIKey of tert-butyl 6-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carbonyl]-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;(methyldisulfanyl)methane?
The InChIKey is JUWBTNWOYDFXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3S.C2H6S2/c1-15-10-25-20-19(15)21(27-14-26-20)28-8-9-34-18(13-28)22(31)29-11-16-6-5-7-30(17(16)12-29)23(32)33-24(2,3)4;1-3-4-2/h10,13-14H,5-9,11-12H2,1-4H3,(H,25,26,27);1-2H3.
What are the key properties of tert-butyl 6-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carbonyl]-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;(methyldisulfanyl)methane?
tert-butyl 6-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carbonyl]-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;(methyldisulfanyl)methane has a molecular weight of 576.81 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carbonyl]-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;(methyldisulfanyl)methane is sourced from PubChem (CID 176678189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).