1-[4-[2-[2-(dimethylamino)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazin-1-yl]-2-hydroxypropan-1-one

C27H34N10O4 — CID 67492807

About 1-[4-[2-[2-(dimethylamino)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazin-1-yl]-2-hydroxypropan-1-one

1-[4-[2-[2-(dimethylamino)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazin-1-yl]-2-hydroxypropan-1-one (PubChem CID 67492807) has the molecular formula C27H34N10O4 and a molecular weight of 562.64 g/mol. Its IUPAC name is 1-[4-[2-[2-(dimethylamino)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[2-(dimethylamino)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazin-1-yl]-2-hydroxypropan-1-one
• PubChem CID: 67492807
• Molecular Formula: C27H34N10O4
• Molecular Weight: 562.64 g/mol
• Exact Mass: 562.28
• IUPAC Name: 1-[4-[2-[2-(dimethylamino)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazin-1-yl]-2-hydroxypropan-1-one
• SMILES: CC(O)C(=O)N1CCN(C(=O)c2nc3c(N4CCOCC4)nc(-n4c(N(C)C)nc5ccccc54)nc3n2C)CC1
• InChI: InChI=1S/C27H34N10O4/c1-17(38)24(39)35-9-11-36(12-10-35)25(40)23-29-20-21(33(23)4)30-26(31-22(20)34-13-15-41-16-14-34)37-19-8-6-5-7-18(19)28-27(37)32(2)3/h5-8,17,38H,9-16H2,1-4H3
• InChIKey: NGBHBKFIHNWCIS-UHFFFAOYSA-N
• XLogP: 0.27
• TPSA: 137.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.64
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-(dimethylamino)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazin-1-yl]-2-hydroxypropan-1-one?

The IUPAC name of 1-[4-[2-[2-(dimethylamino)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazin-1-yl]-2-hydroxypropan-1-one (CID 67492807) is 1-[4-[2-[2-(dimethylamino)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazin-1-yl]-2-hydroxypropan-1-one.

What is the SMILES notation for 1-[4-[2-[2-(dimethylamino)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazin-1-yl]-2-hydroxypropan-1-one?

The canonical SMILES for 1-[4-[2-[2-(dimethylamino)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazin-1-yl]-2-hydroxypropan-1-one is CC(O)C(=O)N1CCN(C(=O)c2nc3c(N4CCOCC4)nc(-n4c(N(C)C)nc5ccccc54)nc3n2C)CC1.

What is the InChIKey of 1-[4-[2-[2-(dimethylamino)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazin-1-yl]-2-hydroxypropan-1-one?

The InChIKey is NGBHBKFIHNWCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N10O4/c1-17(38)24(39)35-9-11-36(12-10-35)25(40)23-29-20-21(33(23)4)30-26(31-22(20)34-13-15-41-16-14-34)37-19-8-6-5-7-18(19)28-27(37)32(2)3/h5-8,17,38H,9-16H2,1-4H3.

What are the key properties of 1-[4-[2-[2-(dimethylamino)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazin-1-yl]-2-hydroxypropan-1-one?

1-[4-[2-[2-(dimethylamino)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 562.64 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[2-(dimethylamino)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 67492807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).