1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]isoquinoline-1,5-diamine;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine

C47H40ClF4N13O2 — CID 159550974

About 1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]isoquinoline-1,5-diamine;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine

1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]isoquinoline-1,5-diamine;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine (PubChem CID 159550974) has the molecular formula C47H40ClF4N13O2 and a molecular weight of 930.37 g/mol. Its IUPAC name is 1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]isoquinoline-1,5-diamine;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine.

Molecular Properties

• Compound Name: 1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]isoquinoline-1,5-diamine;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine
• PubChem CID: 159550974
• Molecular Formula: C47H40ClF4N13O2
• Molecular Weight: 930.37 g/mol
• Exact Mass: 929.31
• IUPAC Name: 1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]isoquinoline-1,5-diamine;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine
• SMILES: Cc1ccc2c(Nc3ccc(Cl)c(C(F)(F)F)c3)nccc2c1Nc1ncccc1-c1ncnc2c1ncn2C1CCCCO1.Fc1ncccc1-c1ncnc2c1ncn2C1CCCCO1
• InChI: InChI=1S/C32H26ClF3N8O.C15H14FN5O/c1-18-7-9-21-20(11-13-38-29(21)42-19-8-10-24(33)23(15-19)32(34,35)36)26(18)43-30-22(5-4-12-37-30)27-28-31(40-16-39-27)44(17-41-28)25-6-2-3-14-45-25;16-14-10(4-3-6-17-14)12-13-15(19-8-18-12)21(9-20-13)11-5-1-2-7-22-11/h4-5,7-13,15-17,25H,2-3,6,14H2,1H3,(H,37,43)(H,38,42);3-4,6,8-9,11H,1-2,5,7H2
• InChIKey: MFJPTIWHIYHKJY-UHFFFAOYSA-N
• XLogP: 11.33
• TPSA: 168.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.37
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]isoquinoline-1,5-diamine;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine?

The IUPAC name of 1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]isoquinoline-1,5-diamine;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine (CID 159550974) is 1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]isoquinoline-1,5-diamine;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine.

What is the SMILES notation for 1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]isoquinoline-1,5-diamine;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine?

The canonical SMILES for 1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]isoquinoline-1,5-diamine;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine is Cc1ccc2c(Nc3ccc(Cl)c(C(F)(F)F)c3)nccc2c1Nc1ncccc1-c1ncnc2c1ncn2C1CCCCO1.Fc1ncccc1-c1ncnc2c1ncn2C1CCCCO1.

What is the InChIKey of 1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]isoquinoline-1,5-diamine;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine?

The InChIKey is MFJPTIWHIYHKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClF3N8O.C15H14FN5O/c1-18-7-9-21-20(11-13-38-29(21)42-19-8-10-24(33)23(15-19)32(34,35)36)26(18)43-30-22(5-4-12-37-30)27-28-31(40-16-39-27)44(17-41-28)25-6-2-3-14-45-25;16-14-10(4-3-6-17-14)12-13-15(19-8-18-12)21(9-20-13)11-5-1-2-7-22-11/h4-5,7-13,15-17,25H,2-3,6,14H2,1H3,(H,37,43)(H,38,42);3-4,6,8-9,11H,1-2,5,7H2.

What are the key properties of 1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]isoquinoline-1,5-diamine;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine?

1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]isoquinoline-1,5-diamine;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine has a molecular weight of 930.37 g/mol, XLogP of 11.33, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]isoquinoline-1,5-diamine;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine is sourced from PubChem (CID 159550974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).