N'-[[4-[[2-amino-7-[1-(2-nitrophenyl)ethyl]purin-6-yl]oxymethyl]phenyl]methyl]-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]pentanediamide

C39H39N13O6 — CID 71011405

IUPACN'-[[4-[[2-amino-7-[1-(2-nitrophenyl)ethyl]purin-6-yl]oxymethyl]phenyl]methyl]-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]pentanediamide
SMILESCC(c1ccccc1[N+](=O)[O-])n1cnc2nc(N)nc(OCc3ccc(CNC(=O)CCCC(=O)NCc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)cc3)c21
InChIInChI=1S/C39H39N13O6/c1-23(28-5-2-3-6-29(28)52(55)56)51-22-46-35-33(51)37(50-39(41)48-35)58-20-27-15-11-25(12-16-27)18-43-31(54)8-4-7-30(53)42-17-24-9-13-26(14-10-24)19-57-36-32-34(45-21-44-32)47-38(40)49-36/h2-3,5-6,9-16,21-23H,4,7-8,17-20H2,1H3,(H,42,53)(H,43,54)(H2,41,48,50)(H3,40,44,45,47,49)
InChIKeyMAMZHDFXUOKICG-UHFFFAOYSA-N
MW785.83 g/mol
LogP4.44
Rot. Bonds17

About N'-[[4-[[2-amino-7-[1-(2-nitrophenyl)ethyl]purin-6-yl]oxymethyl]phenyl]methyl]-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]pentanediamide

N'-[[4-[[2-amino-7-[1-(2-nitrophenyl)ethyl]purin-6-yl]oxymethyl]phenyl]methyl]-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]pentanediamide (PubChem CID 71011405) has the molecular formula C39H39N13O6 and a molecular weight of 785.83 g/mol. Its IUPAC name is N'-[[4-[[2-amino-7-[1-(2-nitrophenyl)ethyl]purin-6-yl]oxymethyl]phenyl]methyl]-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]pentanediamide.

Molecular Properties

Compound NameN'-[[4-[[2-amino-7-[1-(2-nitrophenyl)ethyl]purin-6-yl]oxymethyl]phenyl]methyl]-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]pentanediamide
PubChem CID71011405
Molecular FormulaC39H39N13O6
Molecular Weight785.83 g/mol
Exact Mass785.31
IUPAC NameN'-[[4-[[2-amino-7-[1-(2-nitrophenyl)ethyl]purin-6-yl]oxymethyl]phenyl]methyl]-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]pentanediamide
SMILESCC(c1ccccc1[N+](=O)[O-])n1cnc2nc(N)nc(OCc3ccc(CNC(=O)CCCC(=O)NCc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)cc3)c21
InChIInChI=1S/C39H39N13O6/c1-23(28-5-2-3-6-29(28)52(55)56)51-22-46-35-33(51)37(50-39(41)48-35)58-20-27-15-11-25(12-16-27)18-43-31(54)8-4-7-30(53)42-17-24-9-13-26(14-10-24)19-57-36-32-34(45-21-44-32)47-38(40)49-36/h2-3,5-6,9-16,21-23H,4,7-8,17-20H2,1H3,(H,42,53)(H,43,54)(H2,41,48,50)(H3,40,44,45,47,49)
InChIKeyMAMZHDFXUOKICG-UHFFFAOYSA-N
XLogP4.44
TPSA269.90 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.83
LogP ≤ 54.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-5-oxopentanamide
CID 91133793
N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-propylpentanediamide
CID 144895016
N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]pent-4-ynamide
CID 126713585
N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-[2-(2-methoxyethyldisulfanyl)ethyl]pentanediamide
CID 123949645
N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[3,7-bis(dimethylamino)-5,5-di(propan-2-yl)benzo[b][1]benzosilin-10-ylidene]butanamide
CID 142608815
N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-7-yl)acetamide
CID 153131153
6-[[4-(2-aminoethyl)phenyl]methoxy]-7H-purin-2-amine
CID 146985461
2-[2-[2-[2-[[4-[[(2S)-2-[[(2S)-2-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-aminocarbamate
CID 118283846
6-[(3-aminophenyl)methoxy]-7H-purin-2-amine
CID 5329517
6-[(3-chlorophenyl)methoxy]-7H-purin-2-amine
CID 5329518
CID 161190945
CID 161190945
6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;(Z)-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enamide;5-[5-(dimethylamino)thiophen-2-yl]thiophene-2-carbaldehyde;(Z)-3-[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
CID 158835989

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[[2-amino-7-[1-(2-nitrophenyl)ethyl]purin-6-yl]oxymethyl]phenyl]methyl]-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]pentanediamide?
The IUPAC name of N'-[[4-[[2-amino-7-[1-(2-nitrophenyl)ethyl]purin-6-yl]oxymethyl]phenyl]methyl]-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]pentanediamide (CID 71011405) is N'-[[4-[[2-amino-7-[1-(2-nitrophenyl)ethyl]purin-6-yl]oxymethyl]phenyl]methyl]-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]pentanediamide.
What is the SMILES notation for N'-[[4-[[2-amino-7-[1-(2-nitrophenyl)ethyl]purin-6-yl]oxymethyl]phenyl]methyl]-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]pentanediamide?
The canonical SMILES for N'-[[4-[[2-amino-7-[1-(2-nitrophenyl)ethyl]purin-6-yl]oxymethyl]phenyl]methyl]-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]pentanediamide is CC(c1ccccc1[N+](=O)[O-])n1cnc2nc(N)nc(OCc3ccc(CNC(=O)CCCC(=O)NCc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)cc3)c21.
What is the InChIKey of N'-[[4-[[2-amino-7-[1-(2-nitrophenyl)ethyl]purin-6-yl]oxymethyl]phenyl]methyl]-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]pentanediamide?
The InChIKey is MAMZHDFXUOKICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N13O6/c1-23(28-5-2-3-6-29(28)52(55)56)51-22-46-35-33(51)37(50-39(41)48-35)58-20-27-15-11-25(12-16-27)18-43-31(54)8-4-7-30(53)42-17-24-9-13-26(14-10-24)19-57-36-32-34(45-21-44-32)47-38(40)49-36/h2-3,5-6,9-16,21-23H,4,7-8,17-20H2,1H3,(H,42,53)(H,43,54)(H2,41,48,50)(H3,40,44,45,47,49).
What are the key properties of N'-[[4-[[2-amino-7-[1-(2-nitrophenyl)ethyl]purin-6-yl]oxymethyl]phenyl]methyl]-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]pentanediamide?
N'-[[4-[[2-amino-7-[1-(2-nitrophenyl)ethyl]purin-6-yl]oxymethyl]phenyl]methyl]-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]pentanediamide has a molecular weight of 785.83 g/mol, XLogP of 4.44, 17 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[[2-amino-7-[1-(2-nitrophenyl)ethyl]purin-6-yl]oxymethyl]phenyl]methyl]-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]pentanediamide is sourced from PubChem (CID 71011405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).