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

C18H18FN5O3 — CID 118732291

IUPACethyl 6-[(4-fluorobenzoyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)c2ccc(F)cc2)nc2nn(C(C)C)cc12
InChIInChI=1S/C18H18FN5O3/c1-4-27-17(26)14-13-9-24(10(2)3)23-15(13)21-18(20-14)22-16(25)11-5-7-12(19)8-6-11/h5-10H,4H2,1-3H3,(H,21,22,23,25)
InChIKeyZXGTVMAAMPCTLC-UHFFFAOYSA-N
MW371.37 g/mol
LogP2.98
Rot. Bonds5

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

ethyl 6-[(4-fluorobenzoyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate (PubChem CID 118732291) has the molecular formula C18H18FN5O3 and a molecular weight of 371.37 g/mol. Its IUPAC name is ethyl 6-[(4-fluorobenzoyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(4-fluorobenzoyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate
PubChem CID118732291
Molecular FormulaC18H18FN5O3
Molecular Weight371.37 g/mol
Exact Mass371.14
IUPAC Nameethyl 6-[(4-fluorobenzoyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)c2ccc(F)cc2)nc2nn(C(C)C)cc12
InChIInChI=1S/C18H18FN5O3/c1-4-27-17(26)14-13-9-24(10(2)3)23-15(13)21-18(20-14)22-16(25)11-5-7-12(19)8-6-11/h5-10H,4H2,1-3H3,(H,21,22,23,25)
InChIKeyZXGTVMAAMPCTLC-UHFFFAOYSA-N
XLogP2.98
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4-fluorobenzoyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 6-[(4-fluorobenzoyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate (CID 118732291) is ethyl 6-[(4-fluorobenzoyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 6-[(4-fluorobenzoyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 6-[(4-fluorobenzoyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate is CCOC(=O)c1nc(NC(=O)c2ccc(F)cc2)nc2nn(C(C)C)cc12.
What is the InChIKey of ethyl 6-[(4-fluorobenzoyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate?
The InChIKey is ZXGTVMAAMPCTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O3/c1-4-27-17(26)14-13-9-24(10(2)3)23-15(13)21-18(20-14)22-16(25)11-5-7-12(19)8-6-11/h5-10H,4H2,1-3H3,(H,21,22,23,25).
What are the key properties of ethyl 6-[(4-fluorobenzoyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate?
ethyl 6-[(4-fluorobenzoyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate has a molecular weight of 371.37 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-fluorobenzoyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 118732291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).