N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide;hydrochloride

C20H29ClN6O — CID 119458738

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide;hydrochloride
SMILESCc1cc(C)nc(-n2nc(C)c(CC(=O)NC3CC4CCC(C3)N4)c2C)n1.Cl
InChIInChI=1S/C20H28N6O.ClH/c1-11-7-12(2)22-20(21-11)26-14(4)18(13(3)25-26)10-19(27)24-17-8-15-5-6-16(9-17)23-15;/h7,15-17,23H,5-6,8-10H2,1-4H3,(H,24,27);1H
InChIKeyRHLXSQZUHCUBIK-UHFFFAOYSA-N
MW404.95 g/mol
LogP2.26
Rot. Bonds4

About N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide;hydrochloride

N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide;hydrochloride (PubChem CID 119458738) has the molecular formula C20H29ClN6O and a molecular weight of 404.95 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide;hydrochloride
PubChem CID119458738
Molecular FormulaC20H29ClN6O
Molecular Weight404.95 g/mol
Exact Mass404.21
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide;hydrochloride
SMILESCc1cc(C)nc(-n2nc(C)c(CC(=O)NC3CC4CCC(C3)N4)c2C)n1.Cl
InChIInChI=1S/C20H28N6O.ClH/c1-11-7-12(2)22-20(21-11)26-14(4)18(13(3)25-26)10-19(27)24-17-8-15-5-6-16(9-17)23-15;/h7,15-17,23H,5-6,8-10H2,1-4H3,(H,24,27);1H
InChIKeyRHLXSQZUHCUBIK-UHFFFAOYSA-N
XLogP2.26
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.95
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide;hydrochloride?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide;hydrochloride (CID 119458738) is N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide;hydrochloride.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide;hydrochloride?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide;hydrochloride is Cc1cc(C)nc(-n2nc(C)c(CC(=O)NC3CC4CCC(C3)N4)c2C)n1.Cl.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide;hydrochloride?
The InChIKey is RHLXSQZUHCUBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O.ClH/c1-11-7-12(2)22-20(21-11)26-14(4)18(13(3)25-26)10-19(27)24-17-8-15-5-6-16(9-17)23-15;/h7,15-17,23H,5-6,8-10H2,1-4H3,(H,24,27);1H.
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide;hydrochloride?
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide;hydrochloride has a molecular weight of 404.95 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide;hydrochloride is sourced from PubChem (CID 119458738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).