ethyl 6-[(4-methylbenzoyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate

C19H21N5O3 — CID 118732293

IUPACethyl 6-[(4-methylbenzoyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)c2ccc(C)cc2)nc2nn(C(C)C)cc12
InChIInChI=1S/C19H21N5O3/c1-5-27-18(26)15-14-10-24(11(2)3)23-16(14)21-19(20-15)22-17(25)13-8-6-12(4)7-9-13/h6-11H,5H2,1-4H3,(H,21,22,23,25)
InChIKeyAISSNBLVMLYLSU-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.14
Rot. Bonds5

About ethyl 6-[(4-methylbenzoyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate

ethyl 6-[(4-methylbenzoyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate (PubChem CID 118732293) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is ethyl 6-[(4-methylbenzoyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(4-methylbenzoyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate
PubChem CID118732293
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Nameethyl 6-[(4-methylbenzoyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)c2ccc(C)cc2)nc2nn(C(C)C)cc12
InChIInChI=1S/C19H21N5O3/c1-5-27-18(26)15-14-10-24(11(2)3)23-16(14)21-19(20-15)22-17(25)13-8-6-12(4)7-9-13/h6-11H,5H2,1-4H3,(H,21,22,23,25)
InChIKeyAISSNBLVMLYLSU-UHFFFAOYSA-N
XLogP3.14
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4-methylbenzoyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 6-[(4-methylbenzoyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate (CID 118732293) is ethyl 6-[(4-methylbenzoyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 6-[(4-methylbenzoyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 6-[(4-methylbenzoyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate is CCOC(=O)c1nc(NC(=O)c2ccc(C)cc2)nc2nn(C(C)C)cc12.
What is the InChIKey of ethyl 6-[(4-methylbenzoyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate?
The InChIKey is AISSNBLVMLYLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-5-27-18(26)15-14-10-24(11(2)3)23-16(14)21-19(20-15)22-17(25)13-8-6-12(4)7-9-13/h6-11H,5H2,1-4H3,(H,21,22,23,25).
What are the key properties of ethyl 6-[(4-methylbenzoyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate?
ethyl 6-[(4-methylbenzoyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate has a molecular weight of 367.41 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-methylbenzoyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 118732293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).