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

C18H18FN9O2 — CID 52919726

IUPAC7-(4-fluoro-1H-pyrazol-5-yl)-3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine
SMILESNc1nc(-c2[nH]ncc2F)c2nnn(Cc3ccc(COC4CCOC4)cn3)c2n1
InChIInChI=1S/C18H18FN9O2/c19-13-6-22-25-14(13)15-16-17(24-18(20)23-15)28(27-26-16)7-11-2-1-10(5-21-11)8-30-12-3-4-29-9-12/h1-2,5-6,12H,3-4,7-9H2,(H,22,25)(H2,20,23,24)
InChIKeyVXLWGFRHQDNCLS-UHFFFAOYSA-N
MW411.40 g/mol
LogP1.08
Rot. Bonds6

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

7-(4-fluoro-1H-pyrazol-5-yl)-3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 52919726) has the molecular formula C18H18FN9O2 and a molecular weight of 411.40 g/mol. Its IUPAC name is 7-(4-fluoro-1H-pyrazol-5-yl)-3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name7-(4-fluoro-1H-pyrazol-5-yl)-3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine
PubChem CID52919726
Molecular FormulaC18H18FN9O2
Molecular Weight411.40 g/mol
Exact Mass411.16
IUPAC Name7-(4-fluoro-1H-pyrazol-5-yl)-3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine
SMILESNc1nc(-c2[nH]ncc2F)c2nnn(Cc3ccc(COC4CCOC4)cn3)c2n1
InChIInChI=1S/C18H18FN9O2/c19-13-6-22-25-14(13)15-16-17(24-18(20)23-15)28(27-26-16)7-11-2-1-10(5-21-11)8-30-12-3-4-29-9-12/h1-2,5-6,12H,3-4,7-9H2,(H,22,25)(H2,20,23,24)
InChIKeyVXLWGFRHQDNCLS-UHFFFAOYSA-N
XLogP1.08
TPSA142.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluoro-1H-pyrazol-5-yl)-3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 7-(4-fluoro-1H-pyrazol-5-yl)-3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine (CID 52919726) is 7-(4-fluoro-1H-pyrazol-5-yl)-3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 7-(4-fluoro-1H-pyrazol-5-yl)-3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 7-(4-fluoro-1H-pyrazol-5-yl)-3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine is Nc1nc(-c2[nH]ncc2F)c2nnn(Cc3ccc(COC4CCOC4)cn3)c2n1.
What is the InChIKey of 7-(4-fluoro-1H-pyrazol-5-yl)-3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is VXLWGFRHQDNCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN9O2/c19-13-6-22-25-14(13)15-16-17(24-18(20)23-15)28(27-26-16)7-11-2-1-10(5-21-11)8-30-12-3-4-29-9-12/h1-2,5-6,12H,3-4,7-9H2,(H,22,25)(H2,20,23,24).
What are the key properties of 7-(4-fluoro-1H-pyrazol-5-yl)-3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine?
7-(4-fluoro-1H-pyrazol-5-yl)-3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 411.40 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluoro-1H-pyrazol-5-yl)-3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 52919726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).