N'-[[4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methyl]-N-hexylpentanediamide

C32H40N8O4 — CID 90296749

IUPACN'-[[4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methyl]-N-hexylpentanediamide
SMILESCCCCCCNC(=O)CCCC(=O)NCc1ccc(C(=O)NCc2ccc(COc3nc(N)nc4nc[nH]c34)cc2)cc1
InChIInChI=1S/C32H40N8O4/c1-2-3-4-5-17-34-26(41)7-6-8-27(42)35-18-23-13-15-25(16-14-23)30(43)36-19-22-9-11-24(12-10-22)20-44-31-28-29(38-21-37-28)39-32(33)40-31/h9-16,21H,2-8,17-20H2,1H3,(H,34,41)(H,35,42)(H,36,43)(H3,33,37,38,39,40)
InChIKeyNHQJLCWEYSZJBV-UHFFFAOYSA-N
MW600.72 g/mol
LogP3.93
Rot. Bonds17

About N'-[[4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methyl]-N-hexylpentanediamide

N'-[[4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methyl]-N-hexylpentanediamide (PubChem CID 90296749) has the molecular formula C32H40N8O4 and a molecular weight of 600.72 g/mol. Its IUPAC name is N'-[[4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methyl]-N-hexylpentanediamide.

Molecular Properties

Compound NameN'-[[4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methyl]-N-hexylpentanediamide
PubChem CID90296749
Molecular FormulaC32H40N8O4
Molecular Weight600.72 g/mol
Exact Mass600.32
IUPAC NameN'-[[4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methyl]-N-hexylpentanediamide
SMILESCCCCCCNC(=O)CCCC(=O)NCc1ccc(C(=O)NCc2ccc(COc3nc(N)nc4nc[nH]c34)cc2)cc1
InChIInChI=1S/C32H40N8O4/c1-2-3-4-5-17-34-26(41)7-6-8-27(42)35-18-23-13-15-25(16-14-23)30(43)36-19-22-9-11-24(12-10-22)20-44-31-28-29(38-21-37-28)39-32(33)40-31/h9-16,21H,2-8,17-20H2,1H3,(H,34,41)(H,35,42)(H,36,43)(H3,33,37,38,39,40)
InChIKeyNHQJLCWEYSZJBV-UHFFFAOYSA-N
XLogP3.93
TPSA177.01 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.72
LogP ≤ 53.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methyl]-N-hexylpentanediamide?
The IUPAC name of N'-[[4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methyl]-N-hexylpentanediamide (CID 90296749) is N'-[[4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methyl]-N-hexylpentanediamide.
What is the SMILES notation for N'-[[4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methyl]-N-hexylpentanediamide?
The canonical SMILES for N'-[[4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methyl]-N-hexylpentanediamide is CCCCCCNC(=O)CCCC(=O)NCc1ccc(C(=O)NCc2ccc(COc3nc(N)nc4nc[nH]c34)cc2)cc1.
What is the InChIKey of N'-[[4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methyl]-N-hexylpentanediamide?
The InChIKey is NHQJLCWEYSZJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O4/c1-2-3-4-5-17-34-26(41)7-6-8-27(42)35-18-23-13-15-25(16-14-23)30(43)36-19-22-9-11-24(12-10-22)20-44-31-28-29(38-21-37-28)39-32(33)40-31/h9-16,21H,2-8,17-20H2,1H3,(H,34,41)(H,35,42)(H,36,43)(H3,33,37,38,39,40).
What are the key properties of N'-[[4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methyl]-N-hexylpentanediamide?
N'-[[4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methyl]-N-hexylpentanediamide has a molecular weight of 600.72 g/mol, XLogP of 3.93, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methyl]-N-hexylpentanediamide is sourced from PubChem (CID 90296749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).