4-[4-amino-1-[4-(2-oxopent-3-ynyl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C29H26F3N7O2 — CID 138553358

About 4-[4-amino-1-[4-(2-oxopent-3-ynyl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[4-amino-1-[4-(2-oxopent-3-ynyl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 138553358) has the molecular formula C29H26F3N7O2 and a molecular weight of 561.57 g/mol. Its IUPAC name is 4-[4-amino-1-[4-(2-oxopent-3-ynyl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-1-[4-(2-oxopent-3-ynyl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 138553358
• Molecular Formula: C29H26F3N7O2
• Molecular Weight: 561.57 g/mol
• Exact Mass: 561.21
• IUPAC Name: 4-[4-amino-1-[4-(2-oxopent-3-ynyl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: CC#CC(=O)CC1CCC(n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C29H26F3N7O2/c1-2-3-22(40)14-17-4-10-21(11-5-17)39-27-24(26(33)35-16-36-27)25(38-39)18-6-8-19(9-7-18)28(41)37-23-15-20(12-13-34-23)29(30,31)32/h6-9,12-13,15-17,21H,4-5,10-11,14H2,1H3,(H2,33,35,36)(H,34,37,41)
• InChIKey: QYQMJDMNNIGVNP-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 128.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.57
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[4-(2-oxopent-3-ynyl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[4-amino-1-[4-(2-oxopent-3-ynyl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 138553358) is 4-[4-amino-1-[4-(2-oxopent-3-ynyl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[4-amino-1-[4-(2-oxopent-3-ynyl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[4-amino-1-[4-(2-oxopent-3-ynyl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC#CC(=O)CC1CCC(n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)CC1.

What is the InChIKey of 4-[4-amino-1-[4-(2-oxopent-3-ynyl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is QYQMJDMNNIGVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N7O2/c1-2-3-22(40)14-17-4-10-21(11-5-17)39-27-24(26(33)35-16-36-27)25(38-39)18-6-8-19(9-7-18)28(41)37-23-15-20(12-13-34-23)29(30,31)32/h6-9,12-13,15-17,21H,4-5,10-11,14H2,1H3,(H2,33,35,36)(H,34,37,41).

What are the key properties of 4-[4-amino-1-[4-(2-oxopent-3-ynyl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[4-amino-1-[4-(2-oxopent-3-ynyl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 561.57 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-1-[4-(2-oxopent-3-ynyl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 138553358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).