2-[4-[4-(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid

C20H23N5O2 — CID 69246559

IUPAC2-[4-[4-(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid
SMILESCc1nc2ncnn2c(N)c1-c1ccc(C2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C20H23N5O2/c1-12-18(19(21)25-20(24-12)22-11-23-25)16-8-6-15(7-9-16)14-4-2-13(3-5-14)10-17(26)27/h6-9,11,13-14H,2-5,10,21H2,1H3,(H,26,27)
InChIKeyZBTAGSMRNLXCHS-UHFFFAOYSA-N
MW365.44 g/mol
LogP3.43
Rot. Bonds4

About 2-[4-[4-(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid

2-[4-[4-(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid (PubChem CID 69246559) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 2-[4-[4-(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid
PubChem CID69246559
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name2-[4-[4-(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid
SMILESCc1nc2ncnn2c(N)c1-c1ccc(C2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C20H23N5O2/c1-12-18(19(21)25-20(24-12)22-11-23-25)16-8-6-15(7-9-16)14-4-2-13(3-5-14)10-17(26)27/h6-9,11,13-14H,2-5,10,21H2,1H3,(H,26,27)
InChIKeyZBTAGSMRNLXCHS-UHFFFAOYSA-N
XLogP3.43
TPSA106.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid (CID 69246559) is 2-[4-[4-(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid is Cc1nc2ncnn2c(N)c1-c1ccc(C2CCC(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[4-[4-(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid?
The InChIKey is ZBTAGSMRNLXCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-12-18(19(21)25-20(24-12)22-11-23-25)16-8-6-15(7-9-16)14-4-2-13(3-5-14)10-17(26)27/h6-9,11,13-14H,2-5,10,21H2,1H3,(H,26,27).
What are the key properties of 2-[4-[4-(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid?
2-[4-[4-(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid has a molecular weight of 365.44 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 69246559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).