ethyl (Z)-3-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-cyanoprop-2-enoate

C17H13ClN6O2 — CID 53483488

IUPACethyl (Z)-3-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\Nc1ncnc2c1cnn2-c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN6O2/c1-2-26-17(25)11(7-19)8-20-15-14-9-23-24(16(14)22-10-21-15)13-5-3-12(18)4-6-13/h3-6,8-10H,2H2,1H3,(H,20,21,22)/b11-8-
InChIKeyAKMBJAAVMKKKAD-FLIBITNWSA-N
MW368.78 g/mol
LogP2.85
Rot. Bonds5

About ethyl (Z)-3-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-cyanoprop-2-enoate

ethyl (Z)-3-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-cyanoprop-2-enoate (PubChem CID 53483488) has the molecular formula C17H13ClN6O2 and a molecular weight of 368.78 g/mol. Its IUPAC name is ethyl (Z)-3-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-cyanoprop-2-enoate
PubChem CID53483488
Molecular FormulaC17H13ClN6O2
Molecular Weight368.78 g/mol
Exact Mass368.08
IUPAC Nameethyl (Z)-3-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\Nc1ncnc2c1cnn2-c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN6O2/c1-2-26-17(25)11(7-19)8-20-15-14-9-23-24(16(14)22-10-21-15)13-5-3-12(18)4-6-13/h3-6,8-10H,2H2,1H3,(H,20,21,22)/b11-8-
InChIKeyAKMBJAAVMKKKAD-FLIBITNWSA-N
XLogP2.85
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.78
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (Z)-3-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-cyanoprop-2-enoate with MolForge

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Related Compounds

methyl 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate
CID 18561832
methyl (2R)-2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate
CID 7199885
ethyl 2-cyano-3-[(3,5-dimethyl-2-pyridinyl)amino]prop-2-enoate
CID 70591492
ethyl 4-[[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]benzoate
CID 18561824
1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 4100004
2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 3786017
ethyl (E)-2-cyano-3-(3,5-dichloroanilino)prop-2-enoate
CID 8811229
ethyl (Z)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enoate
CID 6123042
1-(4-chlorophenyl)-N-(2,4,6-trimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 4082477
1-(4-chlorophenyl)-4-ethylsulfanylpyrazolo[5,4-d]pyrimidine
CID 7199843
ethyl (E)-3-[(7-chloro-2-methyl-4-oxoquinazolin-3-yl)amino]-2-cyanoprop-2-enoate
CID 8812589
ethyl (Z)-2-cyano-3-(2,3-dichloroanilino)prop-2-enoate
CID 41386519

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (Z)-3-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-cyanoprop-2-enoate (CID 53483488) is ethyl (Z)-3-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C\Nc1ncnc2c1cnn2-c1ccc(Cl)cc1.
What is the InChIKey of ethyl (Z)-3-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-cyanoprop-2-enoate?
The InChIKey is AKMBJAAVMKKKAD-FLIBITNWSA-N. The full InChI is InChI=1S/C17H13ClN6O2/c1-2-26-17(25)11(7-19)8-20-15-14-9-23-24(16(14)22-10-21-15)13-5-3-12(18)4-6-13/h3-6,8-10H,2H2,1H3,(H,20,21,22)/b11-8-.
What are the key properties of ethyl (Z)-3-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-cyanoprop-2-enoate?
ethyl (Z)-3-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-cyanoprop-2-enoate has a molecular weight of 368.78 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-cyanoprop-2-enoate is sourced from PubChem (CID 53483488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).