8-N-[4-(fluoromethyl)phenyl]-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine

C₂₅H₃₃FN₆O — CID 145413204

About 8-N-[4-(fluoromethyl)phenyl]-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine

8-N-[4-(fluoromethyl)phenyl]-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine (PubChem CID 145413204) has the molecular formula C₂₅H₃₃FN₆O and a molecular weight of 452.58 g/mol. Its IUPAC name is 8-N-[4-(fluoromethyl)phenyl]-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine.

Molecular Properties

• Compound Name: 8-N-[4-(fluoromethyl)phenyl]-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine
• PubChem CID: 145413204
• Molecular Formula: C₂₅H₃₃FN₆O
• Molecular Weight: 452.58 g/mol
• Exact Mass: 452.27
• IUPAC Name: 8-N-[4-(fluoromethyl)phenyl]-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine
• SMILES: CC1CCC(n2c(Nc3ccc(CF)cc3)nc3cnc(NC4(C)CCOCC4)nc32)CC1
• InChI: InChI=1S/C25H33FN6O/c1-17-3-9-20(10-4-17)32-22-21(29-24(32)28-19-7-5-18(15-26)6-8-19)16-27-23(30-22)31-25(2)11-13-33-14-12-25/h5-8,16-17,20H,3-4,9-15H2,1-2H3,(H,28,29)(H,27,30,31)
• InChIKey: IHPHZJUFSKZQHK-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 76.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.58
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-N-[4-(fluoromethyl)phenyl]-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine?

The IUPAC name of 8-N-[4-(fluoromethyl)phenyl]-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine (CID 145413204) is 8-N-[4-(fluoromethyl)phenyl]-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine.

What is the SMILES notation for 8-N-[4-(fluoromethyl)phenyl]-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine?

The canonical SMILES for 8-N-[4-(fluoromethyl)phenyl]-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine is CC1CCC(n2c(Nc3ccc(CF)cc3)nc3cnc(NC4(C)CCOCC4)nc32)CC1.

What is the InChIKey of 8-N-[4-(fluoromethyl)phenyl]-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine?

The InChIKey is IHPHZJUFSKZQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN6O/c1-17-3-9-20(10-4-17)32-22-21(29-24(32)28-19-7-5-18(15-26)6-8-19)16-27-23(30-22)31-25(2)11-13-33-14-12-25/h5-8,16-17,20H,3-4,9-15H2,1-2H3,(H,28,29)(H,27,30,31).

What are the key properties of 8-N-[4-(fluoromethyl)phenyl]-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine?

8-N-[4-(fluoromethyl)phenyl]-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine has a molecular weight of 452.58 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N-[4-(fluoromethyl)phenyl]-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine is sourced from PubChem (CID 145413204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 145413204 — identifiers, structure, computed properties (public domain)

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