ethyl 4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-enoate

C11H13N5O2 — CID 170796349

IUPACethyl 4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-enoate
SMILESCCOC(=O)CC=Cc1[nH]nc2ncnc(N)c12
InChIInChI=1S/C11H13N5O2/c1-2-18-8(17)5-3-4-7-9-10(12)13-6-14-11(9)16-15-7/h3-4,6H,2,5H2,1H3,(H3,12,13,14,15,16)
InChIKeyQHSCSIUUJTWRDR-UHFFFAOYSA-N
MW247.26 g/mol
LogP0.90
Rot. Bonds4

About ethyl 4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-enoate

ethyl 4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-enoate (PubChem CID 170796349) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is ethyl 4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-enoate
PubChem CID170796349
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Nameethyl 4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-enoate
SMILESCCOC(=O)CC=Cc1[nH]nc2ncnc(N)c12
InChIInChI=1S/C11H13N5O2/c1-2-18-8(17)5-3-4-7-9-10(12)13-6-14-11(9)16-15-7/h3-4,6H,2,5H2,1H3,(H3,12,13,14,15,16)
InChIKeyQHSCSIUUJTWRDR-UHFFFAOYSA-N
XLogP0.90
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-enoic acid
CID 170483727
ethyl 4-(5-amino-1H-pyrazol-4-yl)but-3-enoate
CID 170795536
ethyl 4-(4-amino-2-chloro-3-pyridinyl)but-3-enoate
CID 170797194
ethyl 4-isoquinolin-1-ylbut-3-enoate
CID 170796327
ethyl 4-(2H-benzotriazol-5-yl)but-3-enoate
CID 170796295
ethyl 4-(3-amino-6-methyl-2-pyridinyl)but-3-enoate
CID 170795786
ethyl 4-(3-hydroxy-2-pyridinyl)but-3-enoate
CID 170795623
ethyl 4-(6-amino-2-pyridinyl)but-3-enoate
CID 170795572
ethyl 4-(4-ethylphenyl)but-3-enoate
CID 170795670
ethyl 4-(4-sulfanylphenyl)but-3-enoate
CID 170795544
ethyl 4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-enoate
CID 170796317
methyl 2-amino-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylate
CID 170796737

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-enoate?
The IUPAC name of ethyl 4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-enoate (CID 170796349) is ethyl 4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-enoate.
What is the SMILES notation for ethyl 4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-enoate?
The canonical SMILES for ethyl 4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-enoate is CCOC(=O)CC=Cc1[nH]nc2ncnc(N)c12.
What is the InChIKey of ethyl 4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-enoate?
The InChIKey is QHSCSIUUJTWRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-2-18-8(17)5-3-4-7-9-10(12)13-6-14-11(9)16-15-7/h3-4,6H,2,5H2,1H3,(H3,12,13,14,15,16).
What are the key properties of ethyl 4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-enoate?
ethyl 4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-enoate has a molecular weight of 247.26 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-enoate is sourced from PubChem (CID 170796349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).