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

C17H23N7O4 — CID 68645350

IUPAC3-[[[3-ethyl-5-(2-hydroxypropylamino)triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol
SMILESCCn1nnc2c(NCc3ccc(OC)c(O)c3O)nc(NCC(C)O)nc21
InChIInChI=1S/C17H23N7O4/c1-4-24-16-12(22-23-24)15(20-17(21-16)19-7-9(2)25)18-8-10-5-6-11(28-3)14(27)13(10)26/h5-6,9,25-27H,4,7-8H2,1-3H3,(H2,18,19,20,21)
InChIKeyDVDJBJAJTIDNJH-UHFFFAOYSA-N
MW389.42 g/mol
LogP1.07
Rot. Bonds8

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

3-[[[3-ethyl-5-(2-hydroxypropylamino)triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol (PubChem CID 68645350) has the molecular formula C17H23N7O4 and a molecular weight of 389.42 g/mol. Its IUPAC name is 3-[[[3-ethyl-5-(2-hydroxypropylamino)triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol.

Molecular Properties

Compound Name3-[[[3-ethyl-5-(2-hydroxypropylamino)triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol
PubChem CID68645350
Molecular FormulaC17H23N7O4
Molecular Weight389.42 g/mol
Exact Mass389.18
IUPAC Name3-[[[3-ethyl-5-(2-hydroxypropylamino)triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol
SMILESCCn1nnc2c(NCc3ccc(OC)c(O)c3O)nc(NCC(C)O)nc21
InChIInChI=1S/C17H23N7O4/c1-4-24-16-12(22-23-24)15(20-17(21-16)19-7-9(2)25)18-8-10-5-6-11(28-3)14(27)13(10)26/h5-6,9,25-27H,4,7-8H2,1-3H3,(H2,18,19,20,21)
InChIKeyDVDJBJAJTIDNJH-UHFFFAOYSA-N
XLogP1.07
TPSA150.47 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.42
LogP ≤ 51.07
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-[[[3-ethyl-5-(2-hydroxypropylamino)triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol?
The IUPAC name of 3-[[[3-ethyl-5-(2-hydroxypropylamino)triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol (CID 68645350) is 3-[[[3-ethyl-5-(2-hydroxypropylamino)triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol.
What is the SMILES notation for 3-[[[3-ethyl-5-(2-hydroxypropylamino)triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol?
The canonical SMILES for 3-[[[3-ethyl-5-(2-hydroxypropylamino)triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol is CCn1nnc2c(NCc3ccc(OC)c(O)c3O)nc(NCC(C)O)nc21.
What is the InChIKey of 3-[[[3-ethyl-5-(2-hydroxypropylamino)triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol?
The InChIKey is DVDJBJAJTIDNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O4/c1-4-24-16-12(22-23-24)15(20-17(21-16)19-7-9(2)25)18-8-10-5-6-11(28-3)14(27)13(10)26/h5-6,9,25-27H,4,7-8H2,1-3H3,(H2,18,19,20,21).
What are the key properties of 3-[[[3-ethyl-5-(2-hydroxypropylamino)triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol?
3-[[[3-ethyl-5-(2-hydroxypropylamino)triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol has a molecular weight of 389.42 g/mol, XLogP of 1.07, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-ethyl-5-(2-hydroxypropylamino)triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol is sourced from PubChem (CID 68645350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).