4-amino-1-tert-butyl-N-[3-(trifluoromethyl)-2H-pyrrol-5-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide

C15H16F3N7O — CID 149169303

IUPAC4-amino-1-tert-butyl-N-[3-(trifluoromethyl)-2H-pyrrol-5-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESCC(C)(C)n1nc(C(=O)NC2=NCC(C(F)(F)F)=C2)c2c(N)ncnc21
InChIInChI=1S/C15H16F3N7O/c1-14(2,3)25-12-9(11(19)21-6-22-12)10(24-25)13(26)23-8-4-7(5-20-8)15(16,17)18/h4,6H,5H2,1-3H3,(H2,19,21,22)(H,20,23,26)
InChIKeyWYSWURJNYIGZMG-UHFFFAOYSA-N
MW367.34 g/mol
LogP1.79
Rot. Bonds1

About 4-amino-1-tert-butyl-N-[3-(trifluoromethyl)-2H-pyrrol-5-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide

4-amino-1-tert-butyl-N-[3-(trifluoromethyl)-2H-pyrrol-5-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 149169303) has the molecular formula C15H16F3N7O and a molecular weight of 367.34 g/mol. Its IUPAC name is 4-amino-1-tert-butyl-N-[3-(trifluoromethyl)-2H-pyrrol-5-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name4-amino-1-tert-butyl-N-[3-(trifluoromethyl)-2H-pyrrol-5-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
PubChem CID149169303
Molecular FormulaC15H16F3N7O
Molecular Weight367.34 g/mol
Exact Mass367.14
IUPAC Name4-amino-1-tert-butyl-N-[3-(trifluoromethyl)-2H-pyrrol-5-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESCC(C)(C)n1nc(C(=O)NC2=NCC(C(F)(F)F)=C2)c2c(N)ncnc21
InChIInChI=1S/C15H16F3N7O/c1-14(2,3)25-12-9(11(19)21-6-22-12)10(24-25)13(26)23-8-4-7(5-20-8)15(16,17)18/h4,6H,5H2,1-3H3,(H2,19,21,22)(H,20,23,26)
InChIKeyWYSWURJNYIGZMG-UHFFFAOYSA-N
XLogP1.79
TPSA111.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-tert-butyl-N-[3-(trifluoromethyl)-2H-pyrrol-5-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The IUPAC name of 4-amino-1-tert-butyl-N-[3-(trifluoromethyl)-2H-pyrrol-5-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 149169303) is 4-amino-1-tert-butyl-N-[3-(trifluoromethyl)-2H-pyrrol-5-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide.
What is the SMILES notation for 4-amino-1-tert-butyl-N-[3-(trifluoromethyl)-2H-pyrrol-5-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The canonical SMILES for 4-amino-1-tert-butyl-N-[3-(trifluoromethyl)-2H-pyrrol-5-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide is CC(C)(C)n1nc(C(=O)NC2=NCC(C(F)(F)F)=C2)c2c(N)ncnc21.
What is the InChIKey of 4-amino-1-tert-butyl-N-[3-(trifluoromethyl)-2H-pyrrol-5-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The InChIKey is WYSWURJNYIGZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N7O/c1-14(2,3)25-12-9(11(19)21-6-22-12)10(24-25)13(26)23-8-4-7(5-20-8)15(16,17)18/h4,6H,5H2,1-3H3,(H2,19,21,22)(H,20,23,26).
What are the key properties of 4-amino-1-tert-butyl-N-[3-(trifluoromethyl)-2H-pyrrol-5-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
4-amino-1-tert-butyl-N-[3-(trifluoromethyl)-2H-pyrrol-5-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 367.34 g/mol, XLogP of 1.79, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-tert-butyl-N-[3-(trifluoromethyl)-2H-pyrrol-5-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 149169303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).