tert-butyl 3-(cyanomethyl)-3-[4-[7-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate

C50H62N14O8 — CID 157244734

IUPACtert-butyl 3-(cyanomethyl)-3-[4-[7-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1ccc2c(-c3cn[nH]c3)ncnc21.CC(C)(C)OC(=O)N1CC(=CC#N)C1.CC(C)(C)OC(=O)N1CC(CC#N)(n2cc(-c3ncnc4c3ccn4COC(=O)C(C)(C)C)cn2)C1
InChIInChI=1S/C25H31N7O4.C15H17N5O2.C10H14N2O2/c1-23(2,3)21(33)35-16-30-10-7-18-19(27-15-28-20(18)30)17-11-29-32(12-17)25(8-9-26)13-31(14-25)22(34)36-24(4,5)6;1-15(2,3)14(21)22-9-20-5-4-11-12(10-6-18-19-7-10)16-8-17-13(11)20;1-10(2,3)14-9(13)12-6-8(7-12)4-5-11/h7,10-12,15H,8,13-14,16H2,1-6H3;4-8H,9H2,1-3H3,(H,18,19);4H,6-7H2,1-3H3
InChIKeyAVPWBHKMDPWDCQ-UHFFFAOYSA-N
MW987.14 g/mol
LogP7.76
Rot. Bonds8

About tert-butyl 3-(cyanomethyl)-3-[4-[7-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate

tert-butyl 3-(cyanomethyl)-3-[4-[7-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate (PubChem CID 157244734) has the molecular formula C50H62N14O8 and a molecular weight of 987.14 g/mol. Its IUPAC name is tert-butyl 3-(cyanomethyl)-3-[4-[7-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-(cyanomethyl)-3-[4-[7-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
PubChem CID157244734
Molecular FormulaC50H62N14O8
Molecular Weight987.14 g/mol
Exact Mass986.49
IUPAC Nametert-butyl 3-(cyanomethyl)-3-[4-[7-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1ccc2c(-c3cn[nH]c3)ncnc21.CC(C)(C)OC(=O)N1CC(=CC#N)C1.CC(C)(C)OC(=O)N1CC(CC#N)(n2cc(-c3ncnc4c3ccn4COC(=O)C(C)(C)C)cn2)C1
InChIInChI=1S/C25H31N7O4.C15H17N5O2.C10H14N2O2/c1-23(2,3)21(33)35-16-30-10-7-18-19(27-15-28-20(18)30)17-11-29-32(12-17)25(8-9-26)13-31(14-25)22(34)36-24(4,5)6;1-15(2,3)14(21)22-9-20-5-4-11-12(10-6-18-19-7-10)16-8-17-13(11)20;1-10(2,3)14-9(13)12-6-8(7-12)4-5-11/h7,10-12,15H,8,13-14,16H2,1-6H3;4-8H,9H2,1-3H3,(H,18,19);4H,6-7H2,1-3H3
InChIKeyAVPWBHKMDPWDCQ-UHFFFAOYSA-N
XLogP7.76
TPSA267.18 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.14
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(cyanomethyl)-3-[4-[7-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

Propyl 4-{3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-1-yl}piperidine-1-carboxylate
CID 53379340
US9999619, Example 388
CID 53379342
US9999619, Example 390
CID 53379343
US9999619, Example 392
CID 53379570
tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;1-[3-(isocyanomethylidene)azetidin-1-yl]sulfonylpyrrolidine;pyrrolidine-1-sulfonyl chloride;2-[1-pyrrolidin-1-ylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2,2,2-trifluoro-1-[3-(isocyanomethylidene)azetidin-1-yl]ethanone;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
CID 157844930
tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3,3,3-trifluoropropane-1-sulfonyl chloride;2-[1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-ylidene]acetonitrile;2-[1-(3,3,3-trifluoropropylsulfonyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;hydrochloride
CID 158407540
tert-butyl 4-[3-cyano-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]-2-(3-fluoropropyl)piperazine-1-carboxylate
CID 144148555
Tert-butyl 4-cyano-4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate
CID 58431288
tert-butyl 4-{3-(cyanomethyl)-3-[4-(7-{[2-(trimethylsilyl)ethoxy]methyl}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-1-yl}piperidine-1-carboxylate
CID 58431327
tert-Butyl 4-{3-(Cyanomethyl)-3-[4-(7-{[2-(trimethylsilyl)ethoxy]methyl}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-1-yl}-4-methylpiperidine-1-carboxylate
CID 58431359
tert-Butyl 4-{3-(Cyanomethyl)-3-[4-(7-{[2-(trimethylsilyl)ethoxy]methyl}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-1-yl}-2-methylpiperidine-1-carboxylate
CID 58431386
tert-butyl 3-(cyanomethyl)-3-(4-(7-(pivaloyloxymethyl)-7H-pyrrolo[2,3-c]pyridazin-4-yl)-1H-pyrazol-1-yl)azetidine-1-carboxylate
CID 67056829

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(cyanomethyl)-3-[4-[7-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of tert-butyl 3-(cyanomethyl)-3-[4-[7-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate (CID 157244734) is tert-butyl 3-(cyanomethyl)-3-[4-[7-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for tert-butyl 3-(cyanomethyl)-3-[4-[7-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for tert-butyl 3-(cyanomethyl)-3-[4-[7-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCn1ccc2c(-c3cn[nH]c3)ncnc21.CC(C)(C)OC(=O)N1CC(=CC#N)C1.CC(C)(C)OC(=O)N1CC(CC#N)(n2cc(-c3ncnc4c3ccn4COC(=O)C(C)(C)C)cn2)C1.
What is the InChIKey of tert-butyl 3-(cyanomethyl)-3-[4-[7-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is AVPWBHKMDPWDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O4.C15H17N5O2.C10H14N2O2/c1-23(2,3)21(33)35-16-30-10-7-18-19(27-15-28-20(18)30)17-11-29-32(12-17)25(8-9-26)13-31(14-25)22(34)36-24(4,5)6;1-15(2,3)14(21)22-9-20-5-4-11-12(10-6-18-19-7-10)16-8-17-13(11)20;1-10(2,3)14-9(13)12-6-8(7-12)4-5-11/h7,10-12,15H,8,13-14,16H2,1-6H3;4-8H,9H2,1-3H3,(H,18,19);4H,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-(cyanomethyl)-3-[4-[7-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
tert-butyl 3-(cyanomethyl)-3-[4-[7-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 987.14 g/mol, XLogP of 7.76, 8 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(cyanomethyl)-3-[4-[7-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 157244734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).