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

C19H27N7O4 — CID 68645950

IUPAC3-[[[3-ethyl-5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol
SMILESCCn1nnc2c(NCc3ccc(OC)c(O)c3O)nc(N[C@@H](CO)C(C)C)nc21
InChIInChI=1S/C19H27N7O4/c1-5-26-18-14(24-25-26)17(22-19(23-18)21-12(9-27)10(2)3)20-8-11-6-7-13(30-4)16(29)15(11)28/h6-7,10,12,27-29H,5,8-9H2,1-4H3,(H2,20,21,22,23)/t12-/m0/s1
InChIKeyYKTZHDLKSHFCIV-LBPRGKRZSA-N
MW417.47 g/mol
LogP1.70
Rot. Bonds9

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

3-[[[3-ethyl-5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol (PubChem CID 68645950) has the molecular formula C19H27N7O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is 3-[[[3-ethyl-5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol.

Molecular Properties

Compound Name3-[[[3-ethyl-5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol
PubChem CID68645950
Molecular FormulaC19H27N7O4
Molecular Weight417.47 g/mol
Exact Mass417.21
IUPAC Name3-[[[3-ethyl-5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol
SMILESCCn1nnc2c(NCc3ccc(OC)c(O)c3O)nc(N[C@@H](CO)C(C)C)nc21
InChIInChI=1S/C19H27N7O4/c1-5-26-18-14(24-25-26)17(22-19(23-18)21-12(9-27)10(2)3)20-8-11-6-7-13(30-4)16(29)15(11)28/h6-7,10,12,27-29H,5,8-9H2,1-4H3,(H2,20,21,22,23)/t12-/m0/s1
InChIKeyYKTZHDLKSHFCIV-LBPRGKRZSA-N
XLogP1.70
TPSA150.47 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.47
LogP ≤ 51.70
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-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol?
The IUPAC name of 3-[[[3-ethyl-5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol (CID 68645950) is 3-[[[3-ethyl-5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol.
What is the SMILES notation for 3-[[[3-ethyl-5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol?
The canonical SMILES for 3-[[[3-ethyl-5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol is CCn1nnc2c(NCc3ccc(OC)c(O)c3O)nc(N[C@@H](CO)C(C)C)nc21.
What is the InChIKey of 3-[[[3-ethyl-5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol?
The InChIKey is YKTZHDLKSHFCIV-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H27N7O4/c1-5-26-18-14(24-25-26)17(22-19(23-18)21-12(9-27)10(2)3)20-8-11-6-7-13(30-4)16(29)15(11)28/h6-7,10,12,27-29H,5,8-9H2,1-4H3,(H2,20,21,22,23)/t12-/m0/s1.
What are the key properties of 3-[[[3-ethyl-5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol?
3-[[[3-ethyl-5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol has a molecular weight of 417.47 g/mol, XLogP of 1.70, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-ethyl-5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol is sourced from PubChem (CID 68645950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).