2-[[4-[1-[1-ethylsulfonyl-4-(isocyanomethyl)piperidin-4-yl]pyrrol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane

C25H36N6O3SSi — CID 140959388

IUPAC2-[[4-[1-[1-ethylsulfonyl-4-(isocyanomethyl)piperidin-4-yl]pyrrol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
SMILES[C-]#[N+]CC1(n2ccc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)c2)CCN(S(=O)(=O)CC)CC1
InChIInChI=1S/C25H36N6O3SSi/c1-6-35(32,33)31-13-9-25(10-14-31,18-26-2)30-12-7-21(17-30)23-22-8-11-29(24(22)28-19-27-23)20-34-15-16-36(3,4)5/h7-8,11-12,17,19H,6,9-10,13-16,18,20H2,1,3-5H3
InChIKeyQCEJJFYNTSMDDX-UHFFFAOYSA-N
MW528.76 g/mol
LogP4.27
Rot. Bonds10

About 2-[[4-[1-[1-ethylsulfonyl-4-(isocyanomethyl)piperidin-4-yl]pyrrol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane

2-[[4-[1-[1-ethylsulfonyl-4-(isocyanomethyl)piperidin-4-yl]pyrrol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (PubChem CID 140959388) has the molecular formula C25H36N6O3SSi and a molecular weight of 528.76 g/mol. Its IUPAC name is 2-[[4-[1-[1-ethylsulfonyl-4-(isocyanomethyl)piperidin-4-yl]pyrrol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[4-[1-[1-ethylsulfonyl-4-(isocyanomethyl)piperidin-4-yl]pyrrol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
PubChem CID140959388
Molecular FormulaC25H36N6O3SSi
Molecular Weight528.76 g/mol
Exact Mass528.23
IUPAC Name2-[[4-[1-[1-ethylsulfonyl-4-(isocyanomethyl)piperidin-4-yl]pyrrol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
SMILES[C-]#[N+]CC1(n2ccc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)c2)CCN(S(=O)(=O)CC)CC1
InChIInChI=1S/C25H36N6O3SSi/c1-6-35(32,33)31-13-9-25(10-14-31,18-26-2)30-12-7-21(17-30)23-22-8-11-29(24(22)28-19-27-23)20-34-15-16-36(3,4)5/h7-8,11-12,17,19H,6,9-10,13-16,18,20H2,1,3-5H3
InChIKeyQCEJJFYNTSMDDX-UHFFFAOYSA-N
XLogP4.27
TPSA86.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.76
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[[4-[1-[1-ethylsulfonyl-4-(isocyanomethyl)piperidin-4-yl]pyrrol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane with MolForge

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Related Compounds

(3R)-4-[6-cyclopropylsulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine
CID 168273702
(3R)-4-[6-cyclopropylsulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine
CID 168295311
3-[1-(Benzylsulfonyl)tetrahydro-1H-pyrrol-3-YL]-2-propyl-3H-imidazo[4,5-B]pyridine
CID 53186955
2-[1-(benzylsulfonyl)tetrahydro-1H-pyrrol-3-yl]-3-ethyl-3H-imidazo[4,5-b]pyridine
CID 53191294
2-[1-(benzylsulfonyl)tetrahydro-1H-pyrrol-3-yl]-3-isopropyl-3H-imidazo[4,5-c]pyridine
CID 83272975
3-[3-(2-Methoxyethyl)-3H-imidazo[4,5-B]pyridin-2-YL]-1-phenylmethanesulfonylpyrrolidine
CID 87054401
2-[[2-(2-Fluoro-3-pyridinyl)pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane
CID 58177238
2-[[3-(2-Fluoro-3-pyridinyl)pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane
CID 58177289
2-[[5-(2-Fluoro-3-pyridinyl)imidazo[4,5-b]pyrazin-1-yl]methoxy]ethyl-trimethylsilane
CID 58177291
4-{1-[1-(ethylsulfonyl)-3-(fluoromethyl)azetidin-3-yl]-1H-pyrazol-4-yl}-7-{[2-(trimethylsilyl)ethoxy]methyl}-7H-pyrrolo[2,3-d]pyrimidine
CID 66824287
Trimethyl-[2-[[4-(3-methylsulfonylphenyl)-12-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl]silane
CID 67360930
2-[[2-(2-Fluoro-6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane
CID 69811566

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[1-ethylsulfonyl-4-(isocyanomethyl)piperidin-4-yl]pyrrol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[4-[1-[1-ethylsulfonyl-4-(isocyanomethyl)piperidin-4-yl]pyrrol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (CID 140959388) is 2-[[4-[1-[1-ethylsulfonyl-4-(isocyanomethyl)piperidin-4-yl]pyrrol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[4-[1-[1-ethylsulfonyl-4-(isocyanomethyl)piperidin-4-yl]pyrrol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[4-[1-[1-ethylsulfonyl-4-(isocyanomethyl)piperidin-4-yl]pyrrol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is [C-]#[N+]CC1(n2ccc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)c2)CCN(S(=O)(=O)CC)CC1.
What is the InChIKey of 2-[[4-[1-[1-ethylsulfonyl-4-(isocyanomethyl)piperidin-4-yl]pyrrol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is QCEJJFYNTSMDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O3SSi/c1-6-35(32,33)31-13-9-25(10-14-31,18-26-2)30-12-7-21(17-30)23-22-8-11-29(24(22)28-19-27-23)20-34-15-16-36(3,4)5/h7-8,11-12,17,19H,6,9-10,13-16,18,20H2,1,3-5H3.
What are the key properties of 2-[[4-[1-[1-ethylsulfonyl-4-(isocyanomethyl)piperidin-4-yl]pyrrol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
2-[[4-[1-[1-ethylsulfonyl-4-(isocyanomethyl)piperidin-4-yl]pyrrol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 528.76 g/mol, XLogP of 4.27, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-[1-ethylsulfonyl-4-(isocyanomethyl)piperidin-4-yl]pyrrol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 140959388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).