5-[7-(methoxymethyl)-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine

C18H21N7O2 — CID 122185250

IUPAC5-[7-(methoxymethyl)-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine
SMILESCOCc1ccc2c(N3C4CCC3COC4)nc(-c3cnc(N)nc3)nn12
InChIInChI=1S/C18H21N7O2/c1-26-8-14-4-5-15-17(24-12-2-3-13(24)10-27-9-12)22-16(23-25(14)15)11-6-20-18(19)21-7-11/h4-7,12-13H,2-3,8-10H2,1H3,(H2,19,20,21)
InChIKeyVNJBGXZDNVXQPF-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.28
Rot. Bonds4

About 5-[7-(methoxymethyl)-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine

5-[7-(methoxymethyl)-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine (PubChem CID 122185250) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is 5-[7-(methoxymethyl)-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[7-(methoxymethyl)-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine
PubChem CID122185250
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name5-[7-(methoxymethyl)-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine
SMILESCOCc1ccc2c(N3C4CCC3COC4)nc(-c3cnc(N)nc3)nn12
InChIInChI=1S/C18H21N7O2/c1-26-8-14-4-5-15-17(24-12-2-3-13(24)10-27-9-12)22-16(23-25(14)15)11-6-20-18(19)21-7-11/h4-7,12-13H,2-3,8-10H2,1H3,(H2,19,20,21)
InChIKeyVNJBGXZDNVXQPF-UHFFFAOYSA-N
XLogP1.28
TPSA103.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[7-(methoxymethyl)-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-[7-(methoxymethyl)-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine (CID 122185250) is 5-[7-(methoxymethyl)-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[7-(methoxymethyl)-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[7-(methoxymethyl)-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine is COCc1ccc2c(N3C4CCC3COC4)nc(-c3cnc(N)nc3)nn12.
What is the InChIKey of 5-[7-(methoxymethyl)-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine?
The InChIKey is VNJBGXZDNVXQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-26-8-14-4-5-15-17(24-12-2-3-13(24)10-27-9-12)22-16(23-25(14)15)11-6-20-18(19)21-7-11/h4-7,12-13H,2-3,8-10H2,1H3,(H2,19,20,21).
What are the key properties of 5-[7-(methoxymethyl)-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine?
5-[7-(methoxymethyl)-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine has a molecular weight of 367.41 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(methoxymethyl)-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 122185250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).