[4-[1-[(Z)-1-amino-4-methyl-1-oxooct-2-en-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate

C24H32N6O3 — CID 134187294

IUPAC[4-[1-[(Z)-1-amino-4-methyl-1-oxooct-2-en-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
SMILESCCCCC(C)/C(=C/C(N)=O)n1cc(-c2ncnc3c2ccn3COC(=O)C(C)(C)C)cn1
InChIInChI=1S/C24H32N6O3/c1-6-7-8-16(2)19(11-20(25)31)30-13-17(12-28-30)21-18-9-10-29(22(18)27-14-26-21)15-33-23(32)24(3,4)5/h9-14,16H,6-8,15H2,1-5H3,(H2,25,31)/b19-11-
InChIKeyBYCMDCSFWRHXGU-ODLFYWEKSA-N
MW452.56 g/mol
LogP3.99
Rot. Bonds9

About [4-[1-[(Z)-1-amino-4-methyl-1-oxooct-2-en-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate

[4-[1-[(Z)-1-amino-4-methyl-1-oxooct-2-en-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate (PubChem CID 134187294) has the molecular formula C24H32N6O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is [4-[1-[(Z)-1-amino-4-methyl-1-oxooct-2-en-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[1-[(Z)-1-amino-4-methyl-1-oxooct-2-en-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
PubChem CID134187294
Molecular FormulaC24H32N6O3
Molecular Weight452.56 g/mol
Exact Mass452.25
IUPAC Name[4-[1-[(Z)-1-amino-4-methyl-1-oxooct-2-en-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
SMILESCCCCC(C)/C(=C/C(N)=O)n1cc(-c2ncnc3c2ccn3COC(=O)C(C)(C)C)cn1
InChIInChI=1S/C24H32N6O3/c1-6-7-8-16(2)19(11-20(25)31)30-13-17(12-28-30)21-18-9-10-29(22(18)27-14-26-21)15-33-23(32)24(3,4)5/h9-14,16H,6-8,15H2,1-5H3,(H2,25,31)/b19-11-
InChIKeyBYCMDCSFWRHXGU-ODLFYWEKSA-N
XLogP3.99
TPSA117.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[1-[(Z)-1-amino-4-methyl-1-oxooct-2-en-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
CID 59420145
[4-[1-[(1R)-2-cyano-1-(3,3,4,4-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
CID 161355717
sodium;4-[1-[(1S)-2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;[4-[1-[(1S)-2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-[2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;hydroxide
CID 162077384
ethyl 2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanoate
CID 58180959
4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
CID 159601391
4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
CID 160731034
[4-(1-iminopropan-2-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate
CID 123945054
[4-[6-(3-aminophenyl)indol-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
CID 67203834
methyl (3R)-3-cyclopentyl-3-[4-[7-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate
CID 151203582
tert-butyl 4-[2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butyl]piperazine-1-carboxylate
CID 58181012
[4-[1-(2-cyano-1-cyclohexylethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate
CID 67056895
3-(fluoromethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylic acid
CID 66824273

Frequently Asked Questions

What is the IUPAC name of [4-[1-[(Z)-1-amino-4-methyl-1-oxooct-2-en-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-[1-[(Z)-1-amino-4-methyl-1-oxooct-2-en-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate (CID 134187294) is [4-[1-[(Z)-1-amino-4-methyl-1-oxooct-2-en-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[1-[(Z)-1-amino-4-methyl-1-oxooct-2-en-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-[1-[(Z)-1-amino-4-methyl-1-oxooct-2-en-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate is CCCCC(C)/C(=C/C(N)=O)n1cc(-c2ncnc3c2ccn3COC(=O)C(C)(C)C)cn1.
What is the InChIKey of [4-[1-[(Z)-1-amino-4-methyl-1-oxooct-2-en-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is BYCMDCSFWRHXGU-ODLFYWEKSA-N. The full InChI is InChI=1S/C24H32N6O3/c1-6-7-8-16(2)19(11-20(25)31)30-13-17(12-28-30)21-18-9-10-29(22(18)27-14-26-21)15-33-23(32)24(3,4)5/h9-14,16H,6-8,15H2,1-5H3,(H2,25,31)/b19-11-.
What are the key properties of [4-[1-[(Z)-1-amino-4-methyl-1-oxooct-2-en-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
[4-[1-[(Z)-1-amino-4-methyl-1-oxooct-2-en-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 452.56 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[(Z)-1-amino-4-methyl-1-oxooct-2-en-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 134187294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).