4-[7-amino-3-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazolo[4,5-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C25H23F3N8O3 — CID 167439414

About 4-[7-amino-3-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazolo[4,5-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[7-amino-3-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazolo[4,5-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 167439414) has the molecular formula C25H23F3N8O3 and a molecular weight of 540.51 g/mol. Its IUPAC name is 4-[7-amino-3-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazolo[4,5-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[7-amino-3-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazolo[4,5-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 167439414
• Molecular Formula: C25H23F3N8O3
• Molecular Weight: 540.51 g/mol
• Exact Mass: 540.18
• IUPAC Name: 4-[7-amino-3-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazolo[4,5-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: Nc1ncnc2c(C3CCN(C(=O)CO)CC3)nn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
• InChI: InChI=1S/C25H23F3N8O3/c26-25(27,28)16-5-8-30-18(11-16)33-24(39)15-1-3-17(4-2-15)36-22-21(31-13-32-23(22)29)20(34-36)14-6-9-35(10-7-14)19(38)12-37/h1-5,8,11,13-14,37H,6-7,9-10,12H2,(H2,29,31,32)(H,30,33,39)
• InChIKey: TWTJCYKEQZQTPP-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 152.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.51
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-3-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazolo[4,5-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[7-amino-3-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazolo[4,5-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 167439414) is 4-[7-amino-3-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazolo[4,5-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[7-amino-3-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazolo[4,5-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[7-amino-3-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazolo[4,5-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Nc1ncnc2c(C3CCN(C(=O)CO)CC3)nn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.

What is the InChIKey of 4-[7-amino-3-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazolo[4,5-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is TWTJCYKEQZQTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N8O3/c26-25(27,28)16-5-8-30-18(11-16)33-24(39)15-1-3-17(4-2-15)36-22-21(31-13-32-23(22)29)20(34-36)14-6-9-35(10-7-14)19(38)12-37/h1-5,8,11,13-14,37H,6-7,9-10,12H2,(H2,29,31,32)(H,30,33,39).

What are the key properties of 4-[7-amino-3-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazolo[4,5-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[7-amino-3-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazolo[4,5-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 540.51 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-amino-3-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazolo[4,5-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 167439414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).