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

C33H39F3N8O6 — CID 90326514

IUPAC4-[4-amino-1-[(3R)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOCCOCCOCCOCCC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C33H39F3N8O6/c1-47-13-14-49-17-18-50-16-15-48-12-9-27(45)43-11-2-3-25(20-43)44-31-28(30(37)39-21-40-31)29(42-44)22-4-6-23(7-5-22)32(46)41-26-19-24(8-10-38-26)33(34,35)36/h4-8,10,19,21,25H,2-3,9,11-18,20H2,1H3,(H2,37,39,40)(H,38,41,46)/t25-/m1/s1
InChIKeyBOVFYZSTCGANFC-RUZDIDTESA-N
MW700.72 g/mol
LogP3.99
Rot. Bonds16

About 4-[4-amino-1-[(3R)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]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-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 90326514) has the molecular formula C33H39F3N8O6 and a molecular weight of 700.72 g/mol. Its IUPAC name is 4-[4-amino-1-[(3R)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]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-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID90326514
Molecular FormulaC33H39F3N8O6
Molecular Weight700.72 g/mol
Exact Mass700.29
IUPAC Name4-[4-amino-1-[(3R)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOCCOCCOCCOCCC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C33H39F3N8O6/c1-47-13-14-49-17-18-50-16-15-48-12-9-27(45)43-11-2-3-25(20-43)44-31-28(30(37)39-21-40-31)29(42-44)22-4-6-23(7-5-22)32(46)41-26-19-24(8-10-38-26)33(34,35)36/h4-8,10,19,21,25H,2-3,9,11-18,20H2,1H3,(H2,37,39,40)(H,38,41,46)/t25-/m1/s1
InChIKeyBOVFYZSTCGANFC-RUZDIDTESA-N
XLogP3.99
TPSA168.84 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.72
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[(3R)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]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-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 90326514) is 4-[4-amino-1-[(3R)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]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-[2-(2-methoxyethoxy)ethoxy]ethoxy]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-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COCCOCCOCCOCCC(=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-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is BOVFYZSTCGANFC-RUZDIDTESA-N. The full InChI is InChI=1S/C33H39F3N8O6/c1-47-13-14-49-17-18-50-16-15-48-12-9-27(45)43-11-2-3-25(20-43)44-31-28(30(37)39-21-40-31)29(42-44)22-4-6-23(7-5-22)32(46)41-26-19-24(8-10-38-26)33(34,35)36/h4-8,10,19,21,25H,2-3,9,11-18,20H2,1H3,(H2,37,39,40)(H,38,41,46)/t25-/m1/s1.
What are the key properties of 4-[4-amino-1-[(3R)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]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-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 700.72 g/mol, XLogP of 3.99, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-[(3R)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 90326514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).