methane;methyl 3-cyclopentylprop-2-ynoate;methyl (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate;methyl (3S)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate;methyl (E)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enoate;trimethyl-[2-[[4-(1H-pyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-7-yl]methoxy]ethyl]silane

C98H141N19O12Si4 — CID 157276470

IUPACmethane;methyl 3-cyclopentylprop-2-ynoate;methyl (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate;methyl (3S)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate;methyl (E)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enoate;trimethyl-[2-[[4-(1H-pyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-7-yl]methoxy]ethyl]silane
SMILESC.COC(=O)/C=C(\C1CCCC1)n1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cn1.COC(=O)C#CC1CCCC1.COC(=O)C[C@@H](C1CCCC1)n1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cn1.COC(=O)C[C@H](C1CCCC1)n1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cn1.C[Si](C)(C)CCOCC1C=Cc2c(-c3cn[nH]c3)ncnc21
InChIInChI=1S/2C24H35N5O3Si.C24H33N5O3Si.C16H22N4OSi.C9H12O2.CH4/c3*1-31-22(30)13-21(18-7-5-6-8-18)29-15-19(14-27-29)23-20-9-10-28(24(20)26-16-25-23)17-32-11-12-33(2,3)4;1-22(2,3)7-6-21-10-12-4-5-14-15(12)17-11-18-16(14)13-8-19-20-9-13;1-11-9(10)7-6-8-4-2-3-5-8;/h2*9-10,14-16,18,21H,5-8,11-13,17H2,1-4H3;9-10,13-16,18H,5-8,11-12,17H2,1-4H3;4-5,8-9,11-12H,6-7,10H2,1-3H3,(H,19,20);8H,2-5H2,1H3;1H4/b;;21-13+;;;/t2*21-;;;;/m10..../s1
InChIKeyAZDWZIBLSWBJCD-HXGKUBDOSA-N
MW1889.67 g/mol
LogP19.94
Rot. Bonds35

About methane;methyl 3-cyclopentylprop-2-ynoate;methyl (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate;methyl (3S)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate;methyl (E)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enoate;trimethyl-[2-[[4-(1H-pyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-7-yl]methoxy]ethyl]silane

methane;methyl 3-cyclopentylprop-2-ynoate;methyl (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate;methyl (3S)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate;methyl (E)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enoate;trimethyl-[2-[[4-(1H-pyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-7-yl]methoxy]ethyl]silane (PubChem CID 157276470) has the molecular formula C98H141N19O12Si4 and a molecular weight of 1889.67 g/mol. Its IUPAC name is methane;methyl 3-cyclopentylprop-2-ynoate;methyl (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate;methyl (3S)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate;methyl (E)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enoate;trimethyl-[2-[[4-(1H-pyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-7-yl]methoxy]ethyl]silane.

Molecular Properties

Compound Namemethane;methyl 3-cyclopentylprop-2-ynoate;methyl (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate;methyl (3S)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate;methyl (E)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enoate;trimethyl-[2-[[4-(1H-pyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-7-yl]methoxy]ethyl]silane
PubChem CID157276470
Molecular FormulaC98H141N19O12Si4
Molecular Weight1889.67 g/mol
Exact Mass1888.01
IUPAC Namemethane;methyl 3-cyclopentylprop-2-ynoate;methyl (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate;methyl (3S)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate;methyl (E)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enoate;trimethyl-[2-[[4-(1H-pyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-7-yl]methoxy]ethyl]silane
SMILESC.COC(=O)/C=C(\C1CCCC1)n1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cn1.COC(=O)C#CC1CCCC1.COC(=O)C[C@@H](C1CCCC1)n1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cn1.COC(=O)C[C@H](C1CCCC1)n1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cn1.C[Si](C)(C)CCOCC1C=Cc2c(-c3cn[nH]c3)ncnc21
InChIInChI=1S/2C24H35N5O3Si.C24H33N5O3Si.C16H22N4OSi.C9H12O2.CH4/c3*1-31-22(30)13-21(18-7-5-6-8-18)29-15-19(14-27-29)23-20-9-10-28(24(20)26-16-25-23)17-32-11-12-33(2,3)4;1-22(2,3)7-6-21-10-12-4-5-14-15(12)17-11-18-16(14)13-8-19-20-9-13;1-11-9(10)7-6-8-4-2-3-5-8;/h2*9-10,14-16,18,21H,5-8,11-13,17H2,1-4H3;9-10,13-16,18H,5-8,11-12,17H2,1-4H3;4-5,8-9,11-12H,6-7,10H2,1-3H3,(H,19,20);8H,2-5H2,1H3;1H4/b;;21-13+;;;/t2*21-;;;;/m10..../s1
InChIKeyAZDWZIBLSWBJCD-HXGKUBDOSA-N
XLogP19.94
TPSA342.17 Ų
H-Bond Donors1
H-Bond Acceptors30
Rotatable Bonds35
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001889.67
LogP ≤ 519.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methane;methyl 3-cyclopentylprop-2-ynoate;methyl (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate;methyl (3S)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate;methyl (E)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enoate;trimethyl-[2-[[4-(1H-pyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-7-yl]methoxy]ethyl]silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;methyl 3-cyclopentylprop-2-ynoate;methyl (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate;methyl (3S)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate;methyl (E)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enoate;trimethyl-[2-[[4-(1H-pyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-7-yl]methoxy]ethyl]silane?
The IUPAC name of methane;methyl 3-cyclopentylprop-2-ynoate;methyl (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate;methyl (3S)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate;methyl (E)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enoate;trimethyl-[2-[[4-(1H-pyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-7-yl]methoxy]ethyl]silane (CID 157276470) is methane;methyl 3-cyclopentylprop-2-ynoate;methyl (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate;methyl (3S)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate;methyl (E)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enoate;trimethyl-[2-[[4-(1H-pyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-7-yl]methoxy]ethyl]silane.
What is the SMILES notation for methane;methyl 3-cyclopentylprop-2-ynoate;methyl (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate;methyl (3S)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate;methyl (E)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enoate;trimethyl-[2-[[4-(1H-pyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-7-yl]methoxy]ethyl]silane?
The canonical SMILES for methane;methyl 3-cyclopentylprop-2-ynoate;methyl (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate;methyl (3S)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate;methyl (E)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enoate;trimethyl-[2-[[4-(1H-pyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-7-yl]methoxy]ethyl]silane is C.COC(=O)/C=C(\C1CCCC1)n1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cn1.COC(=O)C#CC1CCCC1.COC(=O)C[C@@H](C1CCCC1)n1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cn1.COC(=O)C[C@H](C1CCCC1)n1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cn1.C[Si](C)(C)CCOCC1C=Cc2c(-c3cn[nH]c3)ncnc21.
What is the InChIKey of methane;methyl 3-cyclopentylprop-2-ynoate;methyl (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate;methyl (3S)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate;methyl (E)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enoate;trimethyl-[2-[[4-(1H-pyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-7-yl]methoxy]ethyl]silane?
The InChIKey is AZDWZIBLSWBJCD-HXGKUBDOSA-N. The full InChI is InChI=1S/2C24H35N5O3Si.C24H33N5O3Si.C16H22N4OSi.C9H12O2.CH4/c3*1-31-22(30)13-21(18-7-5-6-8-18)29-15-19(14-27-29)23-20-9-10-28(24(20)26-16-25-23)17-32-11-12-33(2,3)4;1-22(2,3)7-6-21-10-12-4-5-14-15(12)17-11-18-16(14)13-8-19-20-9-13;1-11-9(10)7-6-8-4-2-3-5-8;/h2*9-10,14-16,18,21H,5-8,11-13,17H2,1-4H3;9-10,13-16,18H,5-8,11-12,17H2,1-4H3;4-5,8-9,11-12H,6-7,10H2,1-3H3,(H,19,20);8H,2-5H2,1H3;1H4/b;;21-13+;;;/t2*21-;;;;/m10..../s1.
What are the key properties of methane;methyl 3-cyclopentylprop-2-ynoate;methyl (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate;methyl (3S)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate;methyl (E)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enoate;trimethyl-[2-[[4-(1H-pyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-7-yl]methoxy]ethyl]silane?
methane;methyl 3-cyclopentylprop-2-ynoate;methyl (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate;methyl (3S)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate;methyl (E)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enoate;trimethyl-[2-[[4-(1H-pyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-7-yl]methoxy]ethyl]silane has a molecular weight of 1889.67 g/mol, XLogP of 19.94, 35 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 3-cyclopentylprop-2-ynoate;methyl (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate;methyl (3S)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate;methyl (E)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enoate;trimethyl-[2-[[4-(1H-pyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-7-yl]methoxy]ethyl]silane is sourced from PubChem (CID 157276470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).