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

C20H22N8O3 — CID 52918844

IUPAC7-(3-methoxy-1H-pyrrol-2-yl)-3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCOc1cc[nH]c1-c1nc(N)nc2c1nnn2Cc1ccc(COC2CCOC2)cn1
InChIInChI=1S/C20H22N8O3/c1-29-15-4-6-22-16(15)17-18-19(25-20(21)24-17)28(27-26-18)9-13-3-2-12(8-23-13)10-31-14-5-7-30-11-14/h2-4,6,8,14,22H,5,7,9-11H2,1H3,(H2,21,24,25)
InChIKeyJUNKMCFAZNUSFN-UHFFFAOYSA-N
MW422.45 g/mol
LogP1.56
Rot. Bonds7

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

7-(3-methoxy-1H-pyrrol-2-yl)-3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 52918844) has the molecular formula C20H22N8O3 and a molecular weight of 422.45 g/mol. Its IUPAC name is 7-(3-methoxy-1H-pyrrol-2-yl)-3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name7-(3-methoxy-1H-pyrrol-2-yl)-3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine
PubChem CID52918844
Molecular FormulaC20H22N8O3
Molecular Weight422.45 g/mol
Exact Mass422.18
IUPAC Name7-(3-methoxy-1H-pyrrol-2-yl)-3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCOc1cc[nH]c1-c1nc(N)nc2c1nnn2Cc1ccc(COC2CCOC2)cn1
InChIInChI=1S/C20H22N8O3/c1-29-15-4-6-22-16(15)17-18-19(25-20(21)24-17)28(27-26-18)9-13-3-2-12(8-23-13)10-31-14-5-7-30-11-14/h2-4,6,8,14,22H,5,7,9-11H2,1H3,(H2,21,24,25)
InChIKeyJUNKMCFAZNUSFN-UHFFFAOYSA-N
XLogP1.56
TPSA138.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methoxy-1H-pyrrol-2-yl)-3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 7-(3-methoxy-1H-pyrrol-2-yl)-3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine (CID 52918844) is 7-(3-methoxy-1H-pyrrol-2-yl)-3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 7-(3-methoxy-1H-pyrrol-2-yl)-3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 7-(3-methoxy-1H-pyrrol-2-yl)-3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine is COc1cc[nH]c1-c1nc(N)nc2c1nnn2Cc1ccc(COC2CCOC2)cn1.
What is the InChIKey of 7-(3-methoxy-1H-pyrrol-2-yl)-3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is JUNKMCFAZNUSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8O3/c1-29-15-4-6-22-16(15)17-18-19(25-20(21)24-17)28(27-26-18)9-13-3-2-12(8-23-13)10-31-14-5-7-30-11-14/h2-4,6,8,14,22H,5,7,9-11H2,1H3,(H2,21,24,25).
What are the key properties of 7-(3-methoxy-1H-pyrrol-2-yl)-3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine?
7-(3-methoxy-1H-pyrrol-2-yl)-3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 422.45 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methoxy-1H-pyrrol-2-yl)-3-[[5-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 52918844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).