1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C22H20F3N7O — CID 25011745

IUPAC1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)n1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2c(N)ncnc21
InChIInChI=1S/C22H20F3N7O/c1-12(2)32-20-17(19(26)27-11-28-20)18(31-32)13-6-8-15(9-7-13)29-21(33)30-16-5-3-4-14(10-16)22(23,24)25/h3-12H,1-2H3,(H2,26,27,28)(H2,29,30,33)
InChIKeyLEERPLGXOHLQPF-UHFFFAOYSA-N
MW455.44 g/mol
LogP5.32
Rot. Bonds4

About 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 25011745) has the molecular formula C22H20F3N7O and a molecular weight of 455.44 g/mol. Its IUPAC name is 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID25011745
Molecular FormulaC22H20F3N7O
Molecular Weight455.44 g/mol
Exact Mass455.17
IUPAC Name1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)n1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2c(N)ncnc21
InChIInChI=1S/C22H20F3N7O/c1-12(2)32-20-17(19(26)27-11-28-20)18(31-32)13-6-8-15(9-7-13)29-21(33)30-16-5-3-4-14(10-16)22(23,24)25/h3-12H,1-2H3,(H2,26,27,28)(H2,29,30,33)
InChIKeyLEERPLGXOHLQPF-UHFFFAOYSA-N
XLogP5.32
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.44
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 25011745) is 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is CC(C)n1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2c(N)ncnc21.
What is the InChIKey of 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is LEERPLGXOHLQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O/c1-12(2)32-20-17(19(26)27-11-28-20)18(31-32)13-6-8-15(9-7-13)29-21(33)30-16-5-3-4-14(10-16)22(23,24)25/h3-12H,1-2H3,(H2,26,27,28)(H2,29,30,33).
What are the key properties of 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 455.44 g/mol, XLogP of 5.32, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 25011745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).