4-[4-amino-1-[(3R)-1-[3-(2-methoxyethoxy)propanoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C29H31F3N8O4 — CID 71223289

IUPAC4-[4-amino-1-[(3R)-1-[3-(2-methoxyethoxy)propanoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOCCOCCC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C29H31F3N8O4/c1-43-13-14-44-12-9-23(41)39-11-2-3-21(16-39)40-27-24(26(33)35-17-36-27)25(38-40)18-4-6-19(7-5-18)28(42)37-22-15-20(8-10-34-22)29(30,31)32/h4-8,10,15,17,21H,2-3,9,11-14,16H2,1H3,(H2,33,35,36)(H,34,37,42)/t21-/m1/s1
InChIKeyRWKHVPUHXHMDBF-OAQYLSRUSA-N
MW612.61 g/mol
LogP3.96
Rot. Bonds10

About 4-[4-amino-1-[(3R)-1-[3-(2-methoxyethoxy)propanoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[4-amino-1-[(3R)-1-[3-(2-methoxyethoxy)propanoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 71223289) has the molecular formula C29H31F3N8O4 and a molecular weight of 612.61 g/mol. Its IUPAC name is 4-[4-amino-1-[(3R)-1-[3-(2-methoxyethoxy)propanoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[4-amino-1-[(3R)-1-[3-(2-methoxyethoxy)propanoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID71223289
Molecular FormulaC29H31F3N8O4
Molecular Weight612.61 g/mol
Exact Mass612.24
IUPAC Name4-[4-amino-1-[(3R)-1-[3-(2-methoxyethoxy)propanoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOCCOCCC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C29H31F3N8O4/c1-43-13-14-44-12-9-23(41)39-11-2-3-21(16-39)40-27-24(26(33)35-17-36-27)25(38-40)18-4-6-19(7-5-18)28(42)37-22-15-20(8-10-34-22)29(30,31)32/h4-8,10,15,17,21H,2-3,9,11-14,16H2,1H3,(H2,33,35,36)(H,34,37,42)/t21-/m1/s1
InChIKeyRWKHVPUHXHMDBF-OAQYLSRUSA-N
XLogP3.96
TPSA150.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.61
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-amino-1-[(3R)-1-[3-(2-methoxyethoxy)propanoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide 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 4-[4-amino-1-[(3R)-1-[3-(2-methoxyethoxy)propanoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[4-amino-1-[(3R)-1-[3-(2-methoxyethoxy)propanoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 71223289) is 4-[4-amino-1-[(3R)-1-[3-(2-methoxyethoxy)propanoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[4-amino-1-[(3R)-1-[3-(2-methoxyethoxy)propanoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[4-amino-1-[(3R)-1-[3-(2-methoxyethoxy)propanoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COCCOCCC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 4-[4-amino-1-[(3R)-1-[3-(2-methoxyethoxy)propanoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is RWKHVPUHXHMDBF-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H31F3N8O4/c1-43-13-14-44-12-9-23(41)39-11-2-3-21(16-39)40-27-24(26(33)35-17-36-27)25(38-40)18-4-6-19(7-5-18)28(42)37-22-15-20(8-10-34-22)29(30,31)32/h4-8,10,15,17,21H,2-3,9,11-14,16H2,1H3,(H2,33,35,36)(H,34,37,42)/t21-/m1/s1.
What are the key properties of 4-[4-amino-1-[(3R)-1-[3-(2-methoxyethoxy)propanoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[4-amino-1-[(3R)-1-[3-(2-methoxyethoxy)propanoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 612.61 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-[(3R)-1-[3-(2-methoxyethoxy)propanoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 71223289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).