[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-[9-methyl-2-[2-(methylamino)benzimidazol-1-yl]-6-morpholin-4-ylpurin-8-yl]methanone

C27H35N9O3 — CID 59605824

About [4-(2-hydroxypropan-2-yl)piperidin-1-yl]-[9-methyl-2-[2-(methylamino)benzimidazol-1-yl]-6-morpholin-4-ylpurin-8-yl]methanone

[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-[9-methyl-2-[2-(methylamino)benzimidazol-1-yl]-6-morpholin-4-ylpurin-8-yl]methanone (PubChem CID 59605824) has the molecular formula C27H35N9O3 and a molecular weight of 533.64 g/mol. Its IUPAC name is [4-(2-hydroxypropan-2-yl)piperidin-1-yl]-[9-methyl-2-[2-(methylamino)benzimidazol-1-yl]-6-morpholin-4-ylpurin-8-yl]methanone.

Molecular Properties

• Compound Name: [4-(2-hydroxypropan-2-yl)piperidin-1-yl]-[9-methyl-2-[2-(methylamino)benzimidazol-1-yl]-6-morpholin-4-ylpurin-8-yl]methanone
• PubChem CID: 59605824
• Molecular Formula: C27H35N9O3
• Molecular Weight: 533.64 g/mol
• Exact Mass: 533.29
• IUPAC Name: [4-(2-hydroxypropan-2-yl)piperidin-1-yl]-[9-methyl-2-[2-(methylamino)benzimidazol-1-yl]-6-morpholin-4-ylpurin-8-yl]methanone
• SMILES: CNc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C(=O)N3CCC(C(C)(C)O)CC3)n(C)c2n1
• InChI: InChI=1S/C27H35N9O3/c1-27(2,38)17-9-11-35(12-10-17)24(37)23-30-20-21(33(23)4)31-26(32-22(20)34-13-15-39-16-14-34)36-19-8-6-5-7-18(19)29-25(36)28-3/h5-8,17,38H,9-16H2,1-4H3,(H,28,29)
• InChIKey: DWEJDHIREPEKEH-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 126.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.64
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxypropan-2-yl)piperidin-1-yl]-[9-methyl-2-[2-(methylamino)benzimidazol-1-yl]-6-morpholin-4-ylpurin-8-yl]methanone?

The IUPAC name of [4-(2-hydroxypropan-2-yl)piperidin-1-yl]-[9-methyl-2-[2-(methylamino)benzimidazol-1-yl]-6-morpholin-4-ylpurin-8-yl]methanone (CID 59605824) is [4-(2-hydroxypropan-2-yl)piperidin-1-yl]-[9-methyl-2-[2-(methylamino)benzimidazol-1-yl]-6-morpholin-4-ylpurin-8-yl]methanone.

What is the SMILES notation for [4-(2-hydroxypropan-2-yl)piperidin-1-yl]-[9-methyl-2-[2-(methylamino)benzimidazol-1-yl]-6-morpholin-4-ylpurin-8-yl]methanone?

The canonical SMILES for [4-(2-hydroxypropan-2-yl)piperidin-1-yl]-[9-methyl-2-[2-(methylamino)benzimidazol-1-yl]-6-morpholin-4-ylpurin-8-yl]methanone is CNc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C(=O)N3CCC(C(C)(C)O)CC3)n(C)c2n1.

What is the InChIKey of [4-(2-hydroxypropan-2-yl)piperidin-1-yl]-[9-methyl-2-[2-(methylamino)benzimidazol-1-yl]-6-morpholin-4-ylpurin-8-yl]methanone?

The InChIKey is DWEJDHIREPEKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9O3/c1-27(2,38)17-9-11-35(12-10-17)24(37)23-30-20-21(33(23)4)31-26(32-22(20)34-13-15-39-16-14-34)36-19-8-6-5-7-18(19)29-25(36)28-3/h5-8,17,38H,9-16H2,1-4H3,(H,28,29).

What are the key properties of [4-(2-hydroxypropan-2-yl)piperidin-1-yl]-[9-methyl-2-[2-(methylamino)benzimidazol-1-yl]-6-morpholin-4-ylpurin-8-yl]methanone?

[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-[9-methyl-2-[2-(methylamino)benzimidazol-1-yl]-6-morpholin-4-ylpurin-8-yl]methanone has a molecular weight of 533.64 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-hydroxypropan-2-yl)piperidin-1-yl]-[9-methyl-2-[2-(methylamino)benzimidazol-1-yl]-6-morpholin-4-ylpurin-8-yl]methanone is sourced from PubChem (CID 59605824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).