2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(4R)-4-propylazepan-1-yl]ethanone

C18H28N6O — CID 94823059

IUPAC2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(4R)-4-propylazepan-1-yl]ethanone
SMILESCCC[C@@H]1CCCN(C(=O)Cc2c(C)nc3nc(N)nn3c2C)CC1
InChIInChI=1S/C18H28N6O/c1-4-6-14-7-5-9-23(10-8-14)16(25)11-15-12(2)20-18-21-17(19)22-24(18)13(15)3/h14H,4-11H2,1-3H3,(H2,19,22)/t14-/m1/s1
InChIKeyUQYTZFRGGVBMBM-CQSZACIVSA-N
MW344.46 g/mol
LogP2.29
Rot. Bonds4

About 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(4R)-4-propylazepan-1-yl]ethanone

2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(4R)-4-propylazepan-1-yl]ethanone (PubChem CID 94823059) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(4R)-4-propylazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(4R)-4-propylazepan-1-yl]ethanone
PubChem CID94823059
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(4R)-4-propylazepan-1-yl]ethanone
SMILESCCC[C@@H]1CCCN(C(=O)Cc2c(C)nc3nc(N)nn3c2C)CC1
InChIInChI=1S/C18H28N6O/c1-4-6-14-7-5-9-23(10-8-14)16(25)11-15-12(2)20-18-21-17(19)22-24(18)13(15)3/h14H,4-11H2,1-3H3,(H2,19,22)/t14-/m1/s1
InChIKeyUQYTZFRGGVBMBM-CQSZACIVSA-N
XLogP2.29
TPSA89.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(4R)-4-propylazepan-1-yl]ethanone?
The IUPAC name of 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(4R)-4-propylazepan-1-yl]ethanone (CID 94823059) is 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(4R)-4-propylazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(4R)-4-propylazepan-1-yl]ethanone?
The canonical SMILES for 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(4R)-4-propylazepan-1-yl]ethanone is CCC[C@@H]1CCCN(C(=O)Cc2c(C)nc3nc(N)nn3c2C)CC1.
What is the InChIKey of 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(4R)-4-propylazepan-1-yl]ethanone?
The InChIKey is UQYTZFRGGVBMBM-CQSZACIVSA-N. The full InChI is InChI=1S/C18H28N6O/c1-4-6-14-7-5-9-23(10-8-14)16(25)11-15-12(2)20-18-21-17(19)22-24(18)13(15)3/h14H,4-11H2,1-3H3,(H2,19,22)/t14-/m1/s1.
What are the key properties of 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(4R)-4-propylazepan-1-yl]ethanone?
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(4R)-4-propylazepan-1-yl]ethanone has a molecular weight of 344.46 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(4R)-4-propylazepan-1-yl]ethanone is sourced from PubChem (CID 94823059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).