N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide

C27H33N7O2 — CID 23533443

About N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide

N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide (PubChem CID 23533443) has the molecular formula C27H33N7O2 and a molecular weight of 487.61 g/mol. Its IUPAC name is N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
• PubChem CID: 23533443
• Molecular Formula: C27H33N7O2
• Molecular Weight: 487.61 g/mol
• Exact Mass: 487.27
• IUPAC Name: N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
• SMILES: CC(=O)NC1CCC(Nc2nc(NCc3ccc(-c4ccoc4)cc3)c3ncn(C(C)C)c3n2)CC1
• InChI: InChI=1S/C27H33N7O2/c1-17(2)34-16-29-24-25(28-14-19-4-6-20(7-5-19)21-12-13-36-15-21)32-27(33-26(24)34)31-23-10-8-22(9-11-23)30-18(3)35/h4-7,12-13,15-17,22-23H,8-11,14H2,1-3H3,(H,30,35)(H2,28,31,32,33)
• InChIKey: KGWMHKMFBNKAGQ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 109.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.61
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide?

The IUPAC name of N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide (CID 23533443) is N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide.

What is the SMILES notation for N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide?

The canonical SMILES for N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide is CC(=O)NC1CCC(Nc2nc(NCc3ccc(-c4ccoc4)cc3)c3ncn(C(C)C)c3n2)CC1.

What is the InChIKey of N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide?

The InChIKey is KGWMHKMFBNKAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2/c1-17(2)34-16-29-24-25(28-14-19-4-6-20(7-5-19)21-12-13-36-15-21)32-27(33-26(24)34)31-23-10-8-22(9-11-23)30-18(3)35/h4-7,12-13,15-17,22-23H,8-11,14H2,1-3H3,(H,30,35)(H2,28,31,32,33).

What are the key properties of N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide?

N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide has a molecular weight of 487.61 g/mol, XLogP of 5.14, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 23533443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).