2,2-dimethyl-N-[2-[[4-[3-morpholin-4-ylpropyl-[[1-(7H-purin-6-yl)piperidin-3-yl]methyl]amino]piperidin-1-yl]methyl]-3H-benzimidazol-5-yl]propanamide

C36H53N11O2 — CID 171475723

IUPAC2,2-dimethyl-N-[2-[[4-[3-morpholin-4-ylpropyl-[[1-(7H-purin-6-yl)piperidin-3-yl]methyl]amino]piperidin-1-yl]methyl]-3H-benzimidazol-5-yl]propanamide
SMILESCC(C)(C)C(=O)Nc1ccc2nc(CN3CCC(N(CCCN4CCOCC4)CC4CCCN(c5ncnc6nc[nH]c56)C4)CC3)[nH]c2c1
InChIInChI=1S/C36H53N11O2/c1-36(2,3)35(48)41-27-7-8-29-30(20-27)43-31(42-29)23-45-14-9-28(10-15-45)46(13-5-11-44-16-18-49-19-17-44)21-26-6-4-12-47(22-26)34-32-33(38-24-37-32)39-25-40-34/h7-8,20,24-26,28H,4-6,9-19,21-23H2,1-3H3,(H,41,48)(H,42,43)(H,37,38,39,40)
InChIKeyLUSUPSZZWNRHRG-UHFFFAOYSA-N
MW671.90 g/mol
LogP4.12
Rot. Bonds11

About 2,2-dimethyl-N-[2-[[4-[3-morpholin-4-ylpropyl-[[1-(7H-purin-6-yl)piperidin-3-yl]methyl]amino]piperidin-1-yl]methyl]-3H-benzimidazol-5-yl]propanamide

2,2-dimethyl-N-[2-[[4-[3-morpholin-4-ylpropyl-[[1-(7H-purin-6-yl)piperidin-3-yl]methyl]amino]piperidin-1-yl]methyl]-3H-benzimidazol-5-yl]propanamide (PubChem CID 171475723) has the molecular formula C36H53N11O2 and a molecular weight of 671.90 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2-[[4-[3-morpholin-4-ylpropyl-[[1-(7H-purin-6-yl)piperidin-3-yl]methyl]amino]piperidin-1-yl]methyl]-3H-benzimidazol-5-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[2-[[4-[3-morpholin-4-ylpropyl-[[1-(7H-purin-6-yl)piperidin-3-yl]methyl]amino]piperidin-1-yl]methyl]-3H-benzimidazol-5-yl]propanamide
PubChem CID171475723
Molecular FormulaC36H53N11O2
Molecular Weight671.90 g/mol
Exact Mass671.44
IUPAC Name2,2-dimethyl-N-[2-[[4-[3-morpholin-4-ylpropyl-[[1-(7H-purin-6-yl)piperidin-3-yl]methyl]amino]piperidin-1-yl]methyl]-3H-benzimidazol-5-yl]propanamide
SMILESCC(C)(C)C(=O)Nc1ccc2nc(CN3CCC(N(CCCN4CCOCC4)CC4CCCN(c5ncnc6nc[nH]c56)C4)CC3)[nH]c2c1
InChIInChI=1S/C36H53N11O2/c1-36(2,3)35(48)41-27-7-8-29-30(20-27)43-31(42-29)23-45-14-9-28(10-15-45)46(13-5-11-44-16-18-49-19-17-44)21-26-6-4-12-47(22-26)34-32-33(38-24-37-32)39-25-40-34/h7-8,20,24-26,28H,4-6,9-19,21-23H2,1-3H3,(H,41,48)(H,42,43)(H,37,38,39,40)
InChIKeyLUSUPSZZWNRHRG-UHFFFAOYSA-N
XLogP4.12
TPSA134.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.90
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2,2-dimethyl-N-[2-[[4-[3-morpholin-4-ylpropyl-[[1-(7H-purin-6-yl)piperidin-3-yl]methyl]amino]piperidin-1-yl]methyl]-3H-benzimidazol-5-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2-[[4-[3-morpholin-4-ylpropyl-[[1-(7H-purin-6-yl)piperidin-3-yl]methyl]amino]piperidin-1-yl]methyl]-3H-benzimidazol-5-yl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[2-[[4-[3-morpholin-4-ylpropyl-[[1-(7H-purin-6-yl)piperidin-3-yl]methyl]amino]piperidin-1-yl]methyl]-3H-benzimidazol-5-yl]propanamide (CID 171475723) is 2,2-dimethyl-N-[2-[[4-[3-morpholin-4-ylpropyl-[[1-(7H-purin-6-yl)piperidin-3-yl]methyl]amino]piperidin-1-yl]methyl]-3H-benzimidazol-5-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[2-[[4-[3-morpholin-4-ylpropyl-[[1-(7H-purin-6-yl)piperidin-3-yl]methyl]amino]piperidin-1-yl]methyl]-3H-benzimidazol-5-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[2-[[4-[3-morpholin-4-ylpropyl-[[1-(7H-purin-6-yl)piperidin-3-yl]methyl]amino]piperidin-1-yl]methyl]-3H-benzimidazol-5-yl]propanamide is CC(C)(C)C(=O)Nc1ccc2nc(CN3CCC(N(CCCN4CCOCC4)CC4CCCN(c5ncnc6nc[nH]c56)C4)CC3)[nH]c2c1.
What is the InChIKey of 2,2-dimethyl-N-[2-[[4-[3-morpholin-4-ylpropyl-[[1-(7H-purin-6-yl)piperidin-3-yl]methyl]amino]piperidin-1-yl]methyl]-3H-benzimidazol-5-yl]propanamide?
The InChIKey is LUSUPSZZWNRHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N11O2/c1-36(2,3)35(48)41-27-7-8-29-30(20-27)43-31(42-29)23-45-14-9-28(10-15-45)46(13-5-11-44-16-18-49-19-17-44)21-26-6-4-12-47(22-26)34-32-33(38-24-37-32)39-25-40-34/h7-8,20,24-26,28H,4-6,9-19,21-23H2,1-3H3,(H,41,48)(H,42,43)(H,37,38,39,40).
What are the key properties of 2,2-dimethyl-N-[2-[[4-[3-morpholin-4-ylpropyl-[[1-(7H-purin-6-yl)piperidin-3-yl]methyl]amino]piperidin-1-yl]methyl]-3H-benzimidazol-5-yl]propanamide?
2,2-dimethyl-N-[2-[[4-[3-morpholin-4-ylpropyl-[[1-(7H-purin-6-yl)piperidin-3-yl]methyl]amino]piperidin-1-yl]methyl]-3H-benzimidazol-5-yl]propanamide has a molecular weight of 671.90 g/mol, XLogP of 4.12, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2-[[4-[3-morpholin-4-ylpropyl-[[1-(7H-purin-6-yl)piperidin-3-yl]methyl]amino]piperidin-1-yl]methyl]-3H-benzimidazol-5-yl]propanamide is sourced from PubChem (CID 171475723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).