N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]-2-(1,3-dioxoisoindol-2-yl)pentanediamide

C38H35N11O6 — CID 66867127

IUPACN'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]-2-(1,3-dioxoisoindol-2-yl)pentanediamide
SMILESNc1ccnc(OCc2ccc(CNC(=O)C(CCC(=O)NCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)N3C(=O)c4ccccc4C3=O)cc2)n1
InChIInChI=1S/C38H35N11O6/c39-29-15-16-41-38(46-29)55-20-25-11-7-23(8-12-25)18-43-33(51)28(49-35(52)26-3-1-2-4-27(26)36(49)53)13-14-30(50)42-17-22-5-9-24(10-6-22)19-54-34-31-32(45-21-44-31)47-37(40)48-34/h1-12,15-16,21,28H,13-14,17-20H2,(H,42,50)(H,43,51)(H2,39,41,46)(H3,40,44,45,47,48)
InChIKeyGZUADOWURWDZDN-UHFFFAOYSA-N
MW741.77 g/mol
LogP2.84
Rot. Bonds15

About N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]-2-(1,3-dioxoisoindol-2-yl)pentanediamide

N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]-2-(1,3-dioxoisoindol-2-yl)pentanediamide (PubChem CID 66867127) has the molecular formula C38H35N11O6 and a molecular weight of 741.77 g/mol. Its IUPAC name is N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]-2-(1,3-dioxoisoindol-2-yl)pentanediamide.

Molecular Properties

Compound NameN'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]-2-(1,3-dioxoisoindol-2-yl)pentanediamide
PubChem CID66867127
Molecular FormulaC38H35N11O6
Molecular Weight741.77 g/mol
Exact Mass741.28
IUPAC NameN'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]-2-(1,3-dioxoisoindol-2-yl)pentanediamide
SMILESNc1ccnc(OCc2ccc(CNC(=O)C(CCC(=O)NCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)N3C(=O)c4ccccc4C3=O)cc2)n1
InChIInChI=1S/C38H35N11O6/c39-29-15-16-41-38(46-29)55-20-25-11-7-23(8-12-25)18-43-33(51)28(49-35(52)26-3-1-2-4-27(26)36(49)53)13-14-30(50)42-17-22-5-9-24(10-6-22)19-54-34-31-32(45-21-44-31)47-37(40)48-34/h1-12,15-16,21,28H,13-14,17-20H2,(H,42,50)(H,43,51)(H2,39,41,46)(H3,40,44,45,47,48)
InChIKeyGZUADOWURWDZDN-UHFFFAOYSA-N
XLogP2.84
TPSA246.32 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.77
LogP ≤ 52.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]-2-(1,3-dioxoisoindol-2-yl)pentanediamide?
The IUPAC name of N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]-2-(1,3-dioxoisoindol-2-yl)pentanediamide (CID 66867127) is N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]-2-(1,3-dioxoisoindol-2-yl)pentanediamide.
What is the SMILES notation for N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]-2-(1,3-dioxoisoindol-2-yl)pentanediamide?
The canonical SMILES for N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]-2-(1,3-dioxoisoindol-2-yl)pentanediamide is Nc1ccnc(OCc2ccc(CNC(=O)C(CCC(=O)NCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)N3C(=O)c4ccccc4C3=O)cc2)n1.
What is the InChIKey of N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]-2-(1,3-dioxoisoindol-2-yl)pentanediamide?
The InChIKey is GZUADOWURWDZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N11O6/c39-29-15-16-41-38(46-29)55-20-25-11-7-23(8-12-25)18-43-33(51)28(49-35(52)26-3-1-2-4-27(26)36(49)53)13-14-30(50)42-17-22-5-9-24(10-6-22)19-54-34-31-32(45-21-44-31)47-37(40)48-34/h1-12,15-16,21,28H,13-14,17-20H2,(H,42,50)(H,43,51)(H2,39,41,46)(H3,40,44,45,47,48).
What are the key properties of N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]-2-(1,3-dioxoisoindol-2-yl)pentanediamide?
N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]-2-(1,3-dioxoisoindol-2-yl)pentanediamide has a molecular weight of 741.77 g/mol, XLogP of 2.84, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]-2-(1,3-dioxoisoindol-2-yl)pentanediamide is sourced from PubChem (CID 66867127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).