3-[[[5-(2-aminopropylamino)-3-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol

C16H22N8O3 — CID 68645728

IUPAC3-[[[5-(2-aminopropylamino)-3-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol
SMILESCOc1ccc(CNc2nc(NCC(C)N)nc3c2nnn3C)c(O)c1O
InChIInChI=1S/C16H22N8O3/c1-8(17)6-19-16-20-14(11-15(21-16)24(2)23-22-11)18-7-9-4-5-10(27-3)13(26)12(9)25/h4-5,8,25-26H,6-7,17H2,1-3H3,(H2,18,19,20,21)
InChIKeyCJECAZCZWOYDPO-UHFFFAOYSA-N
MW374.41 g/mol
LogP0.55
Rot. Bonds7

About 3-[[[5-(2-aminopropylamino)-3-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol

3-[[[5-(2-aminopropylamino)-3-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol (PubChem CID 68645728) has the molecular formula C16H22N8O3 and a molecular weight of 374.41 g/mol. Its IUPAC name is 3-[[[5-(2-aminopropylamino)-3-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol.

Molecular Properties

Compound Name3-[[[5-(2-aminopropylamino)-3-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol
PubChem CID68645728
Molecular FormulaC16H22N8O3
Molecular Weight374.41 g/mol
Exact Mass374.18
IUPAC Name3-[[[5-(2-aminopropylamino)-3-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol
SMILESCOc1ccc(CNc2nc(NCC(C)N)nc3c2nnn3C)c(O)c1O
InChIInChI=1S/C16H22N8O3/c1-8(17)6-19-16-20-14(11-15(21-16)24(2)23-22-11)18-7-9-4-5-10(27-3)13(26)12(9)25/h4-5,8,25-26H,6-7,17H2,1-3H3,(H2,18,19,20,21)
InChIKeyCJECAZCZWOYDPO-UHFFFAOYSA-N
XLogP0.55
TPSA156.26 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.41
LogP ≤ 50.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[[5-(2-aminopropylamino)-3-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol?
The IUPAC name of 3-[[[5-(2-aminopropylamino)-3-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol (CID 68645728) is 3-[[[5-(2-aminopropylamino)-3-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol.
What is the SMILES notation for 3-[[[5-(2-aminopropylamino)-3-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol?
The canonical SMILES for 3-[[[5-(2-aminopropylamino)-3-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol is COc1ccc(CNc2nc(NCC(C)N)nc3c2nnn3C)c(O)c1O.
What is the InChIKey of 3-[[[5-(2-aminopropylamino)-3-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol?
The InChIKey is CJECAZCZWOYDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N8O3/c1-8(17)6-19-16-20-14(11-15(21-16)24(2)23-22-11)18-7-9-4-5-10(27-3)13(26)12(9)25/h4-5,8,25-26H,6-7,17H2,1-3H3,(H2,18,19,20,21).
What are the key properties of 3-[[[5-(2-aminopropylamino)-3-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol?
3-[[[5-(2-aminopropylamino)-3-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol has a molecular weight of 374.41 g/mol, XLogP of 0.55, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[5-(2-aminopropylamino)-3-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol is sourced from PubChem (CID 68645728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).