ethyl 4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)benzoate

C14H13N5O2 — CID 875354

IUPACethyl 4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc3[nH]ncc23)cc1
InChIInChI=1S/C14H13N5O2/c1-2-21-14(20)9-3-5-10(6-4-9)18-12-11-7-17-19-13(11)16-8-15-12/h3-8H,2H2,1H3,(H2,15,16,17,18,19)
InChIKeyBENBIWHACUFYML-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.27
Rot. Bonds4

About ethyl 4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)benzoate

ethyl 4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)benzoate (PubChem CID 875354) has the molecular formula C14H13N5O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is ethyl 4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)benzoate
PubChem CID875354
Molecular FormulaC14H13N5O2
Molecular Weight283.29 g/mol
Exact Mass283.11
IUPAC Nameethyl 4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc3[nH]ncc23)cc1
InChIInChI=1S/C14H13N5O2/c1-2-21-14(20)9-3-5-10(6-4-9)18-12-11-7-17-19-13(11)16-8-15-12/h3-8H,2H2,1H3,(H2,15,16,17,18,19)
InChIKeyBENBIWHACUFYML-UHFFFAOYSA-N
XLogP2.27
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 1412737
ethyl 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]benzoate
CID 19146384
N-methyl-N-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)phenyl]acetamide
CID 133277106
ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402
N-cyclopropyl-N-[[4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)phenyl]methyl]acetamide
CID 133316457
ethyl 4-(4-ethoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791805
ethyl 4-[(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]benzoate
CID 52998633
ethyl 4-[[5-amino-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 19146330
N-(4-nitrophenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 91407901
ethyl 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoate
CID 122281743
ethyl 3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 110430634
butyl 4-(7H-purin-6-ylamino)benzoate
CID 2155038

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)benzoate?
The IUPAC name of ethyl 4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)benzoate (CID 875354) is ethyl 4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)benzoate.
What is the SMILES notation for ethyl 4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)benzoate?
The canonical SMILES for ethyl 4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)benzoate is CCOC(=O)c1ccc(Nc2ncnc3[nH]ncc23)cc1.
What is the InChIKey of ethyl 4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)benzoate?
The InChIKey is BENBIWHACUFYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2/c1-2-21-14(20)9-3-5-10(6-4-9)18-12-11-7-17-19-13(11)16-8-15-12/h3-8H,2H2,1H3,(H2,15,16,17,18,19).
What are the key properties of ethyl 4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)benzoate?
ethyl 4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)benzoate has a molecular weight of 283.29 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)benzoate is sourced from PubChem (CID 875354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).