N-[2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

C₂₈H₄₂N₈O — CID 117085150

About N-[2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

N-[2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (PubChem CID 117085150) has the molecular formula C₂₈H₄₂N₈O and a molecular weight of 506.70 g/mol. Its IUPAC name is N-[2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
• PubChem CID: 117085150
• Molecular Formula: C₂₈H₄₂N₈O
• Molecular Weight: 506.70 g/mol
• Exact Mass: 506.35
• IUPAC Name: N-[2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
• SMILES: CC(C)N(CCNc1nc(N2CCC(N3CCOCC3)CC2)nc2c1ncn2-c1ccccc1)C(C)C
• InChI: InChI=1S/C28H42N8O/c1-21(2)35(22(3)4)15-12-29-26-25-27(36(20-30-25)24-8-6-5-7-9-24)32-28(31-26)34-13-10-23(11-14-34)33-16-18-37-19-17-33/h5-9,20-23H,10-19H2,1-4H3,(H,29,31,32)
• InChIKey: YKVWLANQVXKNIZ-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 74.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.70
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?

The IUPAC name of N-[2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (CID 117085150) is N-[2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.

What is the SMILES notation for N-[2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?

The canonical SMILES for N-[2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is CC(C)N(CCNc1nc(N2CCC(N3CCOCC3)CC2)nc2c1ncn2-c1ccccc1)C(C)C.

What is the InChIKey of N-[2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?

The InChIKey is YKVWLANQVXKNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N8O/c1-21(2)35(22(3)4)15-12-29-26-25-27(36(20-30-25)24-8-6-5-7-9-24)32-28(31-26)34-13-10-23(11-14-34)33-16-18-37-19-17-33/h5-9,20-23H,10-19H2,1-4H3,(H,29,31,32).

What are the key properties of N-[2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?

N-[2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine has a molecular weight of 506.70 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 117085150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117085150 — identifiers, structure, computed properties (public domain)

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