3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]-7-[5-(trifluoromethyl)-1H-pyrrol-2-yl]triazolo[4,5-d]pyrimidin-5-amine

C20H19F3N8O2 — CID 52918845

IUPAC3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]-7-[5-(trifluoromethyl)-1H-pyrrol-2-yl]triazolo[4,5-d]pyrimidin-5-amine
SMILESNc1nc(-c2ccc(C(F)(F)F)[nH]2)c2nnn(Cc3ccc(COC4CCOC4)cn3)c2n1
InChIInChI=1S/C20H19F3N8O2/c21-20(22,23)15-4-3-14(26-15)16-17-18(28-19(24)27-16)31(30-29-17)8-12-2-1-11(7-25-12)9-33-13-5-6-32-10-13/h1-4,7,13,26H,5-6,8-10H2,(H2,24,27,28)
InChIKeyXIWMXMTUUZVGRR-UHFFFAOYSA-N
MW460.42 g/mol
LogP2.57
Rot. Bonds6

About 3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]-7-[5-(trifluoromethyl)-1H-pyrrol-2-yl]triazolo[4,5-d]pyrimidin-5-amine

3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]-7-[5-(trifluoromethyl)-1H-pyrrol-2-yl]triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 52918845) has the molecular formula C20H19F3N8O2 and a molecular weight of 460.42 g/mol. Its IUPAC name is 3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]-7-[5-(trifluoromethyl)-1H-pyrrol-2-yl]triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]-7-[5-(trifluoromethyl)-1H-pyrrol-2-yl]triazolo[4,5-d]pyrimidin-5-amine
PubChem CID52918845
Molecular FormulaC20H19F3N8O2
Molecular Weight460.42 g/mol
Exact Mass460.16
IUPAC Name3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]-7-[5-(trifluoromethyl)-1H-pyrrol-2-yl]triazolo[4,5-d]pyrimidin-5-amine
SMILESNc1nc(-c2ccc(C(F)(F)F)[nH]2)c2nnn(Cc3ccc(COC4CCOC4)cn3)c2n1
InChIInChI=1S/C20H19F3N8O2/c21-20(22,23)15-4-3-14(26-15)16-17-18(28-19(24)27-16)31(30-29-17)8-12-2-1-11(7-25-12)9-33-13-5-6-32-10-13/h1-4,7,13,26H,5-6,8-10H2,(H2,24,27,28)
InChIKeyXIWMXMTUUZVGRR-UHFFFAOYSA-N
XLogP2.57
TPSA129.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]-7-[5-(trifluoromethyl)-1H-pyrrol-2-yl]triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]-7-[5-(trifluoromethyl)-1H-pyrrol-2-yl]triazolo[4,5-d]pyrimidin-5-amine (CID 52918845) is 3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]-7-[5-(trifluoromethyl)-1H-pyrrol-2-yl]triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]-7-[5-(trifluoromethyl)-1H-pyrrol-2-yl]triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]-7-[5-(trifluoromethyl)-1H-pyrrol-2-yl]triazolo[4,5-d]pyrimidin-5-amine is Nc1nc(-c2ccc(C(F)(F)F)[nH]2)c2nnn(Cc3ccc(COC4CCOC4)cn3)c2n1.
What is the InChIKey of 3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]-7-[5-(trifluoromethyl)-1H-pyrrol-2-yl]triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is XIWMXMTUUZVGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N8O2/c21-20(22,23)15-4-3-14(26-15)16-17-18(28-19(24)27-16)31(30-29-17)8-12-2-1-11(7-25-12)9-33-13-5-6-32-10-13/h1-4,7,13,26H,5-6,8-10H2,(H2,24,27,28).
What are the key properties of 3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]-7-[5-(trifluoromethyl)-1H-pyrrol-2-yl]triazolo[4,5-d]pyrimidin-5-amine?
3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]-7-[5-(trifluoromethyl)-1H-pyrrol-2-yl]triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 460.42 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]-7-[5-(trifluoromethyl)-1H-pyrrol-2-yl]triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 52918845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).