[2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-pyrazol-1-ylphenyl)methanone

C22H24N6O — CID 118882375

IUPAC[2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-pyrazol-1-ylphenyl)methanone
SMILESCc1cc(C)nc(NC2CC3CCC2N3C(=O)c2ccccc2-n2cccn2)n1
InChIInChI=1S/C22H24N6O/c1-14-12-15(2)25-22(24-14)26-18-13-16-8-9-20(18)28(16)21(29)17-6-3-4-7-19(17)27-11-5-10-23-27/h3-7,10-12,16,18,20H,8-9,13H2,1-2H3,(H,24,25,26)
InChIKeyLEXAGYBSAPXVAC-UHFFFAOYSA-N
MW388.48 g/mol
LogP3.14
Rot. Bonds4

About [2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-pyrazol-1-ylphenyl)methanone

[2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-pyrazol-1-ylphenyl)methanone (PubChem CID 118882375) has the molecular formula C22H24N6O and a molecular weight of 388.48 g/mol. Its IUPAC name is [2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-pyrazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-pyrazol-1-ylphenyl)methanone
PubChem CID118882375
Molecular FormulaC22H24N6O
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name[2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-pyrazol-1-ylphenyl)methanone
SMILESCc1cc(C)nc(NC2CC3CCC2N3C(=O)c2ccccc2-n2cccn2)n1
InChIInChI=1S/C22H24N6O/c1-14-12-15(2)25-22(24-14)26-18-13-16-8-9-20(18)28(16)21(29)17-6-3-4-7-19(17)27-11-5-10-23-27/h3-7,10-12,16,18,20H,8-9,13H2,1-2H3,(H,24,25,26)
InChIKeyLEXAGYBSAPXVAC-UHFFFAOYSA-N
XLogP3.14
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-pyrazol-1-ylphenyl)methanone?
The IUPAC name of [2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-pyrazol-1-ylphenyl)methanone (CID 118882375) is [2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-pyrazol-1-ylphenyl)methanone.
What is the SMILES notation for [2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-pyrazol-1-ylphenyl)methanone?
The canonical SMILES for [2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-pyrazol-1-ylphenyl)methanone is Cc1cc(C)nc(NC2CC3CCC2N3C(=O)c2ccccc2-n2cccn2)n1.
What is the InChIKey of [2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-pyrazol-1-ylphenyl)methanone?
The InChIKey is LEXAGYBSAPXVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O/c1-14-12-15(2)25-22(24-14)26-18-13-16-8-9-20(18)28(16)21(29)17-6-3-4-7-19(17)27-11-5-10-23-27/h3-7,10-12,16,18,20H,8-9,13H2,1-2H3,(H,24,25,26).
What are the key properties of [2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-pyrazol-1-ylphenyl)methanone?
[2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-pyrazol-1-ylphenyl)methanone has a molecular weight of 388.48 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 118882375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).