N-[[9-methyl-2-(2-methyl-3a,7a-dihydrobenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine

C25H31N9OS — CID 89430996

About N-[[9-methyl-2-(2-methyl-3a,7a-dihydrobenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine

N-[[9-methyl-2-(2-methyl-3a,7a-dihydrobenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine (PubChem CID 89430996) has the molecular formula C25H31N9OS and a molecular weight of 505.65 g/mol. Its IUPAC name is N-[[9-methyl-2-(2-methyl-3a,7a-dihydrobenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine.

Molecular Properties

• Compound Name: N-[[9-methyl-2-(2-methyl-3a,7a-dihydrobenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
• PubChem CID: 89430996
• Molecular Formula: C25H31N9OS
• Molecular Weight: 505.65 g/mol
• Exact Mass: 505.24
• IUPAC Name: N-[[9-methyl-2-(2-methyl-3a,7a-dihydrobenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
• SMILES: CC1=NC2C=CC=CC2N1c1nc(N2CCOCC2)c2nc(CNCCc3nc(C)cs3)n(C)c2n1
• InChI: InChI=1S/C25H31N9OS/c1-16-15-36-21(27-16)8-9-26-14-20-29-22-23(32(20)3)30-25(31-24(22)33-10-12-35-13-11-33)34-17(2)28-18-6-4-5-7-19(18)34/h4-7,15,18-19,26H,8-14H2,1-3H3
• InChIKey: GUUSAVCUWQGNSJ-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 96.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.65
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[9-methyl-2-(2-methyl-3a,7a-dihydrobenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine?

The IUPAC name of N-[[9-methyl-2-(2-methyl-3a,7a-dihydrobenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine (CID 89430996) is N-[[9-methyl-2-(2-methyl-3a,7a-dihydrobenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine.

What is the SMILES notation for N-[[9-methyl-2-(2-methyl-3a,7a-dihydrobenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine?

The canonical SMILES for N-[[9-methyl-2-(2-methyl-3a,7a-dihydrobenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine is CC1=NC2C=CC=CC2N1c1nc(N2CCOCC2)c2nc(CNCCc3nc(C)cs3)n(C)c2n1.

What is the InChIKey of N-[[9-methyl-2-(2-methyl-3a,7a-dihydrobenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine?

The InChIKey is GUUSAVCUWQGNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9OS/c1-16-15-36-21(27-16)8-9-26-14-20-29-22-23(32(20)3)30-25(31-24(22)33-10-12-35-13-11-33)34-17(2)28-18-6-4-5-7-19(18)34/h4-7,15,18-19,26H,8-14H2,1-3H3.

What are the key properties of N-[[9-methyl-2-(2-methyl-3a,7a-dihydrobenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine?

N-[[9-methyl-2-(2-methyl-3a,7a-dihydrobenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine has a molecular weight of 505.65 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[9-methyl-2-(2-methyl-3a,7a-dihydrobenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine is sourced from PubChem (CID 89430996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).