4-[6-amino-9-[3-[(8-cyclopropyl-6-methyloct-2-ynoyl)-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C37H35F3N8O3 — CID 123876980

About 4-[6-amino-9-[3-[(8-cyclopropyl-6-methyloct-2-ynoyl)-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[6-amino-9-[3-[(8-cyclopropyl-6-methyloct-2-ynoyl)-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 123876980) has the molecular formula C37H35F3N8O3 and a molecular weight of 696.73 g/mol. Its IUPAC name is 4-[6-amino-9-[3-[(8-cyclopropyl-6-methyloct-2-ynoyl)-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[6-amino-9-[3-[(8-cyclopropyl-6-methyloct-2-ynoyl)-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 123876980
• Molecular Formula: C37H35F3N8O3
• Molecular Weight: 696.73 g/mol
• Exact Mass: 696.28
• IUPAC Name: 4-[6-amino-9-[3-[(8-cyclopropyl-6-methyloct-2-ynoyl)-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: CC(CCC#CC(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)c1)CCC1CC1
• InChI: InChI=1S/C37H35F3N8O3/c1-23(10-11-24-12-13-24)6-3-4-9-31(49)46(2)28-7-5-8-29(21-28)48-34-32(33(41)43-22-44-34)47(36(48)51)27-16-14-25(15-17-27)35(50)45-30-20-26(18-19-42-30)37(38,39)40/h5,7-8,14-24H,3,6,10-13H2,1-2H3,(H2,41,43,44)(H,42,45,50)
• InChIKey: KOWQHXUFJDJMNY-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 141.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.73
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-9-[3-[(8-cyclopropyl-6-methyloct-2-ynoyl)-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[6-amino-9-[3-[(8-cyclopropyl-6-methyloct-2-ynoyl)-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 123876980) is 4-[6-amino-9-[3-[(8-cyclopropyl-6-methyloct-2-ynoyl)-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[6-amino-9-[3-[(8-cyclopropyl-6-methyloct-2-ynoyl)-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[6-amino-9-[3-[(8-cyclopropyl-6-methyloct-2-ynoyl)-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC(CCC#CC(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)c1)CCC1CC1.

What is the InChIKey of 4-[6-amino-9-[3-[(8-cyclopropyl-6-methyloct-2-ynoyl)-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is KOWQHXUFJDJMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F3N8O3/c1-23(10-11-24-12-13-24)6-3-4-9-31(49)46(2)28-7-5-8-29(21-28)48-34-32(33(41)43-22-44-34)47(36(48)51)27-16-14-25(15-17-27)35(50)45-30-20-26(18-19-42-30)37(38,39)40/h5,7-8,14-24H,3,6,10-13H2,1-2H3,(H2,41,43,44)(H,42,45,50).

What are the key properties of 4-[6-amino-9-[3-[(8-cyclopropyl-6-methyloct-2-ynoyl)-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[6-amino-9-[3-[(8-cyclopropyl-6-methyloct-2-ynoyl)-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 696.73 g/mol, XLogP of 6.39, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-amino-9-[3-[(8-cyclopropyl-6-methyloct-2-ynoyl)-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 123876980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).