6-N-[(4-nitrophenyl)methyl]-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine

C20H16F3N7O2 — CID 16760513

IUPAC6-N-[(4-nitrophenyl)methyl]-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine
SMILESO=[N+]([O-])c1ccc(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc3nc[nH]c23)cc1
InChIInChI=1S/C20H16F3N7O2/c21-20(22,23)14-3-1-2-13(8-14)10-25-19-28-17(16-18(29-19)27-11-26-16)24-9-12-4-6-15(7-5-12)30(31)32/h1-8,11H,9-10H2,(H3,24,25,26,27,28,29)
InChIKeyDDSBPUYZPWNNGH-UHFFFAOYSA-N
MW443.39 g/mol
LogP4.50
Rot. Bonds7

About 6-N-[(4-nitrophenyl)methyl]-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine

6-N-[(4-nitrophenyl)methyl]-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine (PubChem CID 16760513) has the molecular formula C20H16F3N7O2 and a molecular weight of 443.39 g/mol. Its IUPAC name is 6-N-[(4-nitrophenyl)methyl]-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine.

Molecular Properties

Compound Name6-N-[(4-nitrophenyl)methyl]-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine
PubChem CID16760513
Molecular FormulaC20H16F3N7O2
Molecular Weight443.39 g/mol
Exact Mass443.13
IUPAC Name6-N-[(4-nitrophenyl)methyl]-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine
SMILESO=[N+]([O-])c1ccc(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc3nc[nH]c23)cc1
InChIInChI=1S/C20H16F3N7O2/c21-20(22,23)14-3-1-2-13(8-14)10-25-19-28-17(16-18(29-19)27-11-26-16)24-9-12-4-6-15(7-5-12)30(31)32/h1-8,11H,9-10H2,(H3,24,25,26,27,28,29)
InChIKeyDDSBPUYZPWNNGH-UHFFFAOYSA-N
XLogP4.50
TPSA121.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 6-N-[(4-nitrophenyl)methyl]-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine?
The IUPAC name of 6-N-[(4-nitrophenyl)methyl]-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine (CID 16760513) is 6-N-[(4-nitrophenyl)methyl]-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine.
What is the SMILES notation for 6-N-[(4-nitrophenyl)methyl]-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine?
The canonical SMILES for 6-N-[(4-nitrophenyl)methyl]-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine is O=[N+]([O-])c1ccc(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc3nc[nH]c23)cc1.
What is the InChIKey of 6-N-[(4-nitrophenyl)methyl]-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine?
The InChIKey is DDSBPUYZPWNNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N7O2/c21-20(22,23)14-3-1-2-13(8-14)10-25-19-28-17(16-18(29-19)27-11-26-16)24-9-12-4-6-15(7-5-12)30(31)32/h1-8,11H,9-10H2,(H3,24,25,26,27,28,29).
What are the key properties of 6-N-[(4-nitrophenyl)methyl]-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine?
6-N-[(4-nitrophenyl)methyl]-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine has a molecular weight of 443.39 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(4-nitrophenyl)methyl]-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine is sourced from PubChem (CID 16760513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).