ethyl 6-benzamido-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate

C18H19N5O3 — CID 118732290

IUPACethyl 6-benzamido-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)c2ccccc2)nc2nn(C(C)C)cc12
InChIInChI=1S/C18H19N5O3/c1-4-26-17(25)14-13-10-23(11(2)3)22-15(13)20-18(19-14)21-16(24)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3,(H,20,21,22,24)
InChIKeyGLPSECISKLWDKC-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.84
Rot. Bonds5

About ethyl 6-benzamido-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate

ethyl 6-benzamido-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate (PubChem CID 118732290) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is ethyl 6-benzamido-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-benzamido-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate
PubChem CID118732290
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Nameethyl 6-benzamido-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)c2ccccc2)nc2nn(C(C)C)cc12
InChIInChI=1S/C18H19N5O3/c1-4-26-17(25)14-13-10-23(11(2)3)22-15(13)20-18(19-14)21-16(24)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3,(H,20,21,22,24)
InChIKeyGLPSECISKLWDKC-UHFFFAOYSA-N
XLogP2.84
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-benzamido-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 6-benzamido-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate (CID 118732290) is ethyl 6-benzamido-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 6-benzamido-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 6-benzamido-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate is CCOC(=O)c1nc(NC(=O)c2ccccc2)nc2nn(C(C)C)cc12.
What is the InChIKey of ethyl 6-benzamido-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate?
The InChIKey is GLPSECISKLWDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-4-26-17(25)14-13-10-23(11(2)3)22-15(13)20-18(19-14)21-16(24)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3,(H,20,21,22,24).
What are the key properties of ethyl 6-benzamido-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate?
ethyl 6-benzamido-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate has a molecular weight of 353.38 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-benzamido-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 118732290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).