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

C36H52ClN11O2 — CID 171475730

IUPACN-[2-[[4-[[1-(2-chloro-7H-purin-6-yl)piperidin-3-yl]methyl-(3-morpholin-4-ylpropyl)amino]piperidin-1-yl]methyl]-3H-benzimidazol-5-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc2nc(CN3CCC(N(CCCN4CCOCC4)CC4CCCN(c5nc(Cl)nc6nc[nH]c56)C4)CC3)[nH]c2c1
InChIInChI=1S/C36H52ClN11O2/c1-36(2,3)34(49)40-26-7-8-28-29(20-26)42-30(41-28)23-46-14-9-27(10-15-46)47(13-5-11-45-16-18-50-19-17-45)21-25-6-4-12-48(22-25)33-31-32(39-24-38-31)43-35(37)44-33/h7-8,20,24-25,27H,4-6,9-19,21-23H2,1-3H3,(H,40,49)(H,41,42)(H,38,39,43,44)
InChIKeyLZLGUSSMJVQSHN-UHFFFAOYSA-N
MW706.34 g/mol
LogP4.77
Rot. Bonds11

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

N-[2-[[4-[[1-(2-chloro-7H-purin-6-yl)piperidin-3-yl]methyl-(3-morpholin-4-ylpropyl)amino]piperidin-1-yl]methyl]-3H-benzimidazol-5-yl]-2,2-dimethylpropanamide (PubChem CID 171475730) has the molecular formula C36H52ClN11O2 and a molecular weight of 706.34 g/mol. Its IUPAC name is N-[2-[[4-[[1-(2-chloro-7H-purin-6-yl)piperidin-3-yl]methyl-(3-morpholin-4-ylpropyl)amino]piperidin-1-yl]methyl]-3H-benzimidazol-5-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[[4-[[1-(2-chloro-7H-purin-6-yl)piperidin-3-yl]methyl-(3-morpholin-4-ylpropyl)amino]piperidin-1-yl]methyl]-3H-benzimidazol-5-yl]-2,2-dimethylpropanamide
PubChem CID171475730
Molecular FormulaC36H52ClN11O2
Molecular Weight706.34 g/mol
Exact Mass705.40
IUPAC NameN-[2-[[4-[[1-(2-chloro-7H-purin-6-yl)piperidin-3-yl]methyl-(3-morpholin-4-ylpropyl)amino]piperidin-1-yl]methyl]-3H-benzimidazol-5-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc2nc(CN3CCC(N(CCCN4CCOCC4)CC4CCCN(c5nc(Cl)nc6nc[nH]c56)C4)CC3)[nH]c2c1
InChIInChI=1S/C36H52ClN11O2/c1-36(2,3)34(49)40-26-7-8-28-29(20-26)42-30(41-28)23-46-14-9-27(10-15-46)47(13-5-11-45-16-18-50-19-17-45)21-25-6-4-12-48(22-25)33-31-32(39-24-38-31)43-35(37)44-33/h7-8,20,24-25,27H,4-6,9-19,21-23H2,1-3H3,(H,40,49)(H,41,42)(H,38,39,43,44)
InChIKeyLZLGUSSMJVQSHN-UHFFFAOYSA-N
XLogP4.77
TPSA134.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.34
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[[1-(2-chloro-7H-purin-6-yl)piperidin-3-yl]methyl-(3-morpholin-4-ylpropyl)amino]piperidin-1-yl]methyl]-3H-benzimidazol-5-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[[4-[[1-(2-chloro-7H-purin-6-yl)piperidin-3-yl]methyl-(3-morpholin-4-ylpropyl)amino]piperidin-1-yl]methyl]-3H-benzimidazol-5-yl]-2,2-dimethylpropanamide (CID 171475730) is N-[2-[[4-[[1-(2-chloro-7H-purin-6-yl)piperidin-3-yl]methyl-(3-morpholin-4-ylpropyl)amino]piperidin-1-yl]methyl]-3H-benzimidazol-5-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[[4-[[1-(2-chloro-7H-purin-6-yl)piperidin-3-yl]methyl-(3-morpholin-4-ylpropyl)amino]piperidin-1-yl]methyl]-3H-benzimidazol-5-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[[4-[[1-(2-chloro-7H-purin-6-yl)piperidin-3-yl]methyl-(3-morpholin-4-ylpropyl)amino]piperidin-1-yl]methyl]-3H-benzimidazol-5-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1ccc2nc(CN3CCC(N(CCCN4CCOCC4)CC4CCCN(c5nc(Cl)nc6nc[nH]c56)C4)CC3)[nH]c2c1.
What is the InChIKey of N-[2-[[4-[[1-(2-chloro-7H-purin-6-yl)piperidin-3-yl]methyl-(3-morpholin-4-ylpropyl)amino]piperidin-1-yl]methyl]-3H-benzimidazol-5-yl]-2,2-dimethylpropanamide?
The InChIKey is LZLGUSSMJVQSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52ClN11O2/c1-36(2,3)34(49)40-26-7-8-28-29(20-26)42-30(41-28)23-46-14-9-27(10-15-46)47(13-5-11-45-16-18-50-19-17-45)21-25-6-4-12-48(22-25)33-31-32(39-24-38-31)43-35(37)44-33/h7-8,20,24-25,27H,4-6,9-19,21-23H2,1-3H3,(H,40,49)(H,41,42)(H,38,39,43,44).
What are the key properties of N-[2-[[4-[[1-(2-chloro-7H-purin-6-yl)piperidin-3-yl]methyl-(3-morpholin-4-ylpropyl)amino]piperidin-1-yl]methyl]-3H-benzimidazol-5-yl]-2,2-dimethylpropanamide?
N-[2-[[4-[[1-(2-chloro-7H-purin-6-yl)piperidin-3-yl]methyl-(3-morpholin-4-ylpropyl)amino]piperidin-1-yl]methyl]-3H-benzimidazol-5-yl]-2,2-dimethylpropanamide has a molecular weight of 706.34 g/mol, XLogP of 4.77, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[[1-(2-chloro-7H-purin-6-yl)piperidin-3-yl]methyl-(3-morpholin-4-ylpropyl)amino]piperidin-1-yl]methyl]-3H-benzimidazol-5-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 171475730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).