1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-N-(2-phenoxyphenyl)azetidine-3-carboxamide

C22H21N7O2 — CID 90557797

IUPAC1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-N-(2-phenoxyphenyl)azetidine-3-carboxamide
SMILESCCn1nnc2c(N3CC(C(=O)Nc4ccccc4Oc4ccccc4)C3)ncnc21
InChIInChI=1S/C22H21N7O2/c1-2-29-21-19(26-27-29)20(23-14-24-21)28-12-15(13-28)22(30)25-17-10-6-7-11-18(17)31-16-8-4-3-5-9-16/h3-11,14-15H,2,12-13H2,1H3,(H,25,30)
InChIKeyDRVOGUPZMBSOTJ-UHFFFAOYSA-N
MW415.46 g/mol
LogP3.11
Rot. Bonds6

About 1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-N-(2-phenoxyphenyl)azetidine-3-carboxamide

1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-N-(2-phenoxyphenyl)azetidine-3-carboxamide (PubChem CID 90557797) has the molecular formula C22H21N7O2 and a molecular weight of 415.46 g/mol. Its IUPAC name is 1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-N-(2-phenoxyphenyl)azetidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-N-(2-phenoxyphenyl)azetidine-3-carboxamide
PubChem CID90557797
Molecular FormulaC22H21N7O2
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-N-(2-phenoxyphenyl)azetidine-3-carboxamide
SMILESCCn1nnc2c(N3CC(C(=O)Nc4ccccc4Oc4ccccc4)C3)ncnc21
InChIInChI=1S/C22H21N7O2/c1-2-29-21-19(26-27-29)20(23-14-24-21)28-12-15(13-28)22(30)25-17-10-6-7-11-18(17)31-16-8-4-3-5-9-16/h3-11,14-15H,2,12-13H2,1H3,(H,25,30)
InChIKeyDRVOGUPZMBSOTJ-UHFFFAOYSA-N
XLogP3.11
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-N-(2-phenoxyphenyl)azetidine-3-carboxamide?
The IUPAC name of 1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-N-(2-phenoxyphenyl)azetidine-3-carboxamide (CID 90557797) is 1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-N-(2-phenoxyphenyl)azetidine-3-carboxamide.
What is the SMILES notation for 1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-N-(2-phenoxyphenyl)azetidine-3-carboxamide?
The canonical SMILES for 1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-N-(2-phenoxyphenyl)azetidine-3-carboxamide is CCn1nnc2c(N3CC(C(=O)Nc4ccccc4Oc4ccccc4)C3)ncnc21.
What is the InChIKey of 1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-N-(2-phenoxyphenyl)azetidine-3-carboxamide?
The InChIKey is DRVOGUPZMBSOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O2/c1-2-29-21-19(26-27-29)20(23-14-24-21)28-12-15(13-28)22(30)25-17-10-6-7-11-18(17)31-16-8-4-3-5-9-16/h3-11,14-15H,2,12-13H2,1H3,(H,25,30).
What are the key properties of 1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-N-(2-phenoxyphenyl)azetidine-3-carboxamide?
1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-N-(2-phenoxyphenyl)azetidine-3-carboxamide has a molecular weight of 415.46 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-N-(2-phenoxyphenyl)azetidine-3-carboxamide is sourced from PubChem (CID 90557797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).