6-N-[(3-phenyltriazol-4-yl)methyl]-7H-purine-2,6-diamine

C14H13N9 — CID 154805220

IUPAC6-N-[(3-phenyltriazol-4-yl)methyl]-7H-purine-2,6-diamine
SMILESNc1nc(NCc2cnnn2-c2ccccc2)c2[nH]cnc2n1
InChIInChI=1S/C14H13N9/c15-14-20-12(11-13(21-14)18-8-17-11)16-6-10-7-19-22-23(10)9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H4,15,16,17,18,20,21)
InChIKeyQNRITLJONOVPGE-UHFFFAOYSA-N
MW307.32 g/mol
LogP1.13
Rot. Bonds4

About 6-N-[(3-phenyltriazol-4-yl)methyl]-7H-purine-2,6-diamine

6-N-[(3-phenyltriazol-4-yl)methyl]-7H-purine-2,6-diamine (PubChem CID 154805220) has the molecular formula C14H13N9 and a molecular weight of 307.32 g/mol. Its IUPAC name is 6-N-[(3-phenyltriazol-4-yl)methyl]-7H-purine-2,6-diamine.

Molecular Properties

Compound Name6-N-[(3-phenyltriazol-4-yl)methyl]-7H-purine-2,6-diamine
PubChem CID154805220
Molecular FormulaC14H13N9
Molecular Weight307.32 g/mol
Exact Mass307.13
IUPAC Name6-N-[(3-phenyltriazol-4-yl)methyl]-7H-purine-2,6-diamine
SMILESNc1nc(NCc2cnnn2-c2ccccc2)c2[nH]cnc2n1
InChIInChI=1S/C14H13N9/c15-14-20-12(11-13(21-14)18-8-17-11)16-6-10-7-19-22-23(10)9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H4,15,16,17,18,20,21)
InChIKeyQNRITLJONOVPGE-UHFFFAOYSA-N
XLogP1.13
TPSA123.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-N-[(3-phenyltriazol-4-yl)methyl]-7H-purine-2,6-diamine?
The IUPAC name of 6-N-[(3-phenyltriazol-4-yl)methyl]-7H-purine-2,6-diamine (CID 154805220) is 6-N-[(3-phenyltriazol-4-yl)methyl]-7H-purine-2,6-diamine.
What is the SMILES notation for 6-N-[(3-phenyltriazol-4-yl)methyl]-7H-purine-2,6-diamine?
The canonical SMILES for 6-N-[(3-phenyltriazol-4-yl)methyl]-7H-purine-2,6-diamine is Nc1nc(NCc2cnnn2-c2ccccc2)c2[nH]cnc2n1.
What is the InChIKey of 6-N-[(3-phenyltriazol-4-yl)methyl]-7H-purine-2,6-diamine?
The InChIKey is QNRITLJONOVPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N9/c15-14-20-12(11-13(21-14)18-8-17-11)16-6-10-7-19-22-23(10)9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H4,15,16,17,18,20,21).
What are the key properties of 6-N-[(3-phenyltriazol-4-yl)methyl]-7H-purine-2,6-diamine?
6-N-[(3-phenyltriazol-4-yl)methyl]-7H-purine-2,6-diamine has a molecular weight of 307.32 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(3-phenyltriazol-4-yl)methyl]-7H-purine-2,6-diamine is sourced from PubChem (CID 154805220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).