3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]-7-[5-(trifluoromethoxy)thiophen-2-yl]triazolo[4,5-d]pyrimidin-5-amine

C20H18F3N7O3S — CID 52919475

IUPAC3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]-7-[5-(trifluoromethoxy)thiophen-2-yl]triazolo[4,5-d]pyrimidin-5-amine
SMILESNc1nc(-c2ccc(OC(F)(F)F)s2)c2nnn(Cc3ccc(COC4CCOC4)cn3)c2n1
InChIInChI=1S/C20H18F3N7O3S/c21-20(22,23)33-15-4-3-14(34-15)16-17-18(27-19(24)26-16)30(29-28-17)8-12-2-1-11(7-25-12)9-32-13-5-6-31-10-13/h1-4,7,13H,5-6,8-10H2,(H2,24,26,27)
InChIKeyKMHABZDSMVNXAH-UHFFFAOYSA-N
MW493.47 g/mol
LogP3.18
Rot. Bonds7

About 3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]-7-[5-(trifluoromethoxy)thiophen-2-yl]triazolo[4,5-d]pyrimidin-5-amine

3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]-7-[5-(trifluoromethoxy)thiophen-2-yl]triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 52919475) has the molecular formula C20H18F3N7O3S and a molecular weight of 493.47 g/mol. Its IUPAC name is 3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]-7-[5-(trifluoromethoxy)thiophen-2-yl]triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]-7-[5-(trifluoromethoxy)thiophen-2-yl]triazolo[4,5-d]pyrimidin-5-amine
PubChem CID52919475
Molecular FormulaC20H18F3N7O3S
Molecular Weight493.47 g/mol
Exact Mass493.11
IUPAC Name3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]-7-[5-(trifluoromethoxy)thiophen-2-yl]triazolo[4,5-d]pyrimidin-5-amine
SMILESNc1nc(-c2ccc(OC(F)(F)F)s2)c2nnn(Cc3ccc(COC4CCOC4)cn3)c2n1
InChIInChI=1S/C20H18F3N7O3S/c21-20(22,23)33-15-4-3-14(34-15)16-17-18(27-19(24)26-16)30(29-28-17)8-12-2-1-11(7-25-12)9-32-13-5-6-31-10-13/h1-4,7,13H,5-6,8-10H2,(H2,24,26,27)
InChIKeyKMHABZDSMVNXAH-UHFFFAOYSA-N
XLogP3.18
TPSA123.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.47
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]-7-[5-(trifluoromethoxy)thiophen-2-yl]triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]-7-[5-(trifluoromethoxy)thiophen-2-yl]triazolo[4,5-d]pyrimidin-5-amine (CID 52919475) is 3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]-7-[5-(trifluoromethoxy)thiophen-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-(trifluoromethoxy)thiophen-2-yl]triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]-7-[5-(trifluoromethoxy)thiophen-2-yl]triazolo[4,5-d]pyrimidin-5-amine is Nc1nc(-c2ccc(OC(F)(F)F)s2)c2nnn(Cc3ccc(COC4CCOC4)cn3)c2n1.
What is the InChIKey of 3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]-7-[5-(trifluoromethoxy)thiophen-2-yl]triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is KMHABZDSMVNXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O3S/c21-20(22,23)33-15-4-3-14(34-15)16-17-18(27-19(24)26-16)30(29-28-17)8-12-2-1-11(7-25-12)9-32-13-5-6-31-10-13/h1-4,7,13H,5-6,8-10H2,(H2,24,26,27).
What are the key properties of 3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]-7-[5-(trifluoromethoxy)thiophen-2-yl]triazolo[4,5-d]pyrimidin-5-amine?
3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]-7-[5-(trifluoromethoxy)thiophen-2-yl]triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 493.47 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]-7-[5-(trifluoromethoxy)thiophen-2-yl]triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 52919475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).