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

C72H102N18O5SSi3 — CID 158643646

IUPAC2-[[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-[4-(isocyanomethyl)-1-methylpiperidin-4-yl]pyrrol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;2-[[4-[1-[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(C)CC1.[C-]#[N+]CC1(n2ccc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)c2)CCN(S(=O)(=O)CC)CC1.[C-]#[N+]CC1(n2ccc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)c2)CCNCC1
InChIInChI=1S/C25H36N6O3SSi.C24H34N6OSi.C23H32N6OSi/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;1-25-17-24(8-12-28(2)13-9-24)30-11-6-20(16-30)22-21-7-10-29(23(21)27-18-26-22)19-31-14-15-32(3,4)5;1-24-16-23(7-9-25-10-8-23)29-12-5-19(15-29)21-20-6-11-28(22(20)27-17-26-21)18-30-13-14-31(2,3)4/h7-8,11-12,17,19H,6,9-10,13-16,18,20H2,1,3-5H3;6-7,10-11,16,18H,8-9,12-15,17,19H2,2-5H3;5-6,11-12,15,17,25H,7-10,13-14,16,18H2,2-4H3
InChIKeyIARSBGFTFCZRKQ-UHFFFAOYSA-N
MW1416.05 g/mol
LogP13.03
Rot. Bonds26

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-[4-(isocyanomethyl)-1-methylpiperidin-4-yl]pyrrol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;2-[[4-[1-[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;2-[[4-[1-[4-(isocyanomethyl)-1-methylpiperidin-4-yl]pyrrol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;2-[[4-[1-[4-(isocyanomethyl)piperidin-4-yl]pyrrol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (PubChem CID 158643646) has the molecular formula C72H102N18O5SSi3 and a molecular weight of 1416.05 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;2-[[4-[1-[4-(isocyanomethyl)-1-methylpiperidin-4-yl]pyrrol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;2-[[4-[1-[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;2-[[4-[1-[4-(isocyanomethyl)-1-methylpiperidin-4-yl]pyrrol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;2-[[4-[1-[4-(isocyanomethyl)piperidin-4-yl]pyrrol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
PubChem CID158643646
Molecular FormulaC72H102N18O5SSi3
Molecular Weight1416.05 g/mol
Exact Mass1414.73
IUPAC Name2-[[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-[4-(isocyanomethyl)-1-methylpiperidin-4-yl]pyrrol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;2-[[4-[1-[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(C)CC1.[C-]#[N+]CC1(n2ccc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)c2)CCN(S(=O)(=O)CC)CC1.[C-]#[N+]CC1(n2ccc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)c2)CCNCC1
InChIInChI=1S/C25H36N6O3SSi.C24H34N6OSi.C23H32N6OSi/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;1-25-17-24(8-12-28(2)13-9-24)30-11-6-20(16-30)22-21-7-10-29(23(21)27-18-26-22)19-31-14-15-32(3,4)5;1-24-16-23(7-9-25-10-8-23)29-12-5-19(15-29)21-20-6-11-28(22(20)27-17-26-21)18-30-13-14-31(2,3)4/h7-8,11-12,17,19H,6,9-10,13-16,18,20H2,1,3-5H3;6-7,10-11,16,18H,8-9,12-15,17,19H2,2-5H3;5-6,11-12,15,17,25H,7-10,13-14,16,18H2,2-4H3
InChIKeyIARSBGFTFCZRKQ-UHFFFAOYSA-N
XLogP13.03
TPSA200.34 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001416.05
LogP ≤ 513.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

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

Trimethyl-[2-[[3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
CID 163774851
N-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyridin-2-amine
CID 58177290
[(R)-1-(Propane-2-sulfonyl)-pyrrolidin-3-yl]-{3-[5-(2-trimethylsilanyl-ethoxymethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-pyridin-2-yl}-amine
CID 58177308
N-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]pyridin-2-amine
CID 58177311
(1-Ethanesulfonyl-piperidin-3-yl)-{6-methyl-3-[5-(2-trimethylsilanyl-ethoxymethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-pyridin-2-yl}-amine
CID 58177341
((R)-1-Ethanesulfonyl-pyrrolidin-3-yl)-{3-[5-(2-trimethylsilanyl-ethoxymethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-pyridin-2-yl}-amine
CID 58177350
[(R)-1-(Propane-1-sulfonyl)-pyrrolidin-3-yl]-{3-[5-(2-trimethylsilanyl-ethoxymethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-pyridin-2-yl}-amine
CID 58177363
N-[1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-6-methyl-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine
CID 58177400
N-(1-ethylsulfonylpyrrolidin-3-yl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine
CID 69809243
N-(1-propan-2-ylsulfonylpyrrolidin-3-yl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine
CID 69809420
N-(1-propylsulfonylpyrrolidin-3-yl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridin-2-amine
CID 69812237
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

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;2-[[4-[1-[4-(isocyanomethyl)-1-methylpiperidin-4-yl]pyrrol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;2-[[4-[1-[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;2-[[4-[1-[4-(isocyanomethyl)-1-methylpiperidin-4-yl]pyrrol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;2-[[4-[1-[4-(isocyanomethyl)piperidin-4-yl]pyrrol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (CID 158643646) is 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-[4-(isocyanomethyl)-1-methylpiperidin-4-yl]pyrrol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;2-[[4-[1-[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;2-[[4-[1-[4-(isocyanomethyl)-1-methylpiperidin-4-yl]pyrrol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;2-[[4-[1-[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;2-[[4-[1-[4-(isocyanomethyl)-1-methylpiperidin-4-yl]pyrrol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;2-[[4-[1-[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(C)CC1.[C-]#[N+]CC1(n2ccc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)c2)CCN(S(=O)(=O)CC)CC1.[C-]#[N+]CC1(n2ccc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)c2)CCNCC1.
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;2-[[4-[1-[4-(isocyanomethyl)-1-methylpiperidin-4-yl]pyrrol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;2-[[4-[1-[4-(isocyanomethyl)piperidin-4-yl]pyrrol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is IARSBGFTFCZRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O3SSi.C24H34N6OSi.C23H32N6OSi/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;1-25-17-24(8-12-28(2)13-9-24)30-11-6-20(16-30)22-21-7-10-29(23(21)27-18-26-22)19-31-14-15-32(3,4)5;1-24-16-23(7-9-25-10-8-23)29-12-5-19(15-29)21-20-6-11-28(22(20)27-17-26-21)18-30-13-14-31(2,3)4/h7-8,11-12,17,19H,6,9-10,13-16,18,20H2,1,3-5H3;6-7,10-11,16,18H,8-9,12-15,17,19H2,2-5H3;5-6,11-12,15,17,25H,7-10,13-14,16,18H2,2-4H3.
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-[4-(isocyanomethyl)-1-methylpiperidin-4-yl]pyrrol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;2-[[4-[1-[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;2-[[4-[1-[4-(isocyanomethyl)-1-methylpiperidin-4-yl]pyrrol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;2-[[4-[1-[4-(isocyanomethyl)piperidin-4-yl]pyrrol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 1416.05 g/mol, XLogP of 13.03, 26 rotatable bonds, 1 hydrogen bond donors, and 19 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;2-[[4-[1-[4-(isocyanomethyl)-1-methylpiperidin-4-yl]pyrrol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;2-[[4-[1-[4-(isocyanomethyl)piperidin-4-yl]pyrrol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 158643646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).