[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(2-pyrazol-1-ylphenyl)methanone

C22H24N6O — CID 121371991

IUPAC[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(2-pyrazol-1-ylphenyl)methanone
SMILESCc1cc(C)nc(N2C3CCC2CN(C(=O)c2ccccc2-n2cccn2)C3)n1
InChIInChI=1S/C22H24N6O/c1-15-12-16(2)25-22(24-15)28-17-8-9-18(28)14-26(13-17)21(29)19-6-3-4-7-20(19)27-11-5-10-23-27/h3-7,10-12,17-18H,8-9,13-14H2,1-2H3
InChIKeySBQIEWYZFCEJPH-UHFFFAOYSA-N
MW388.48 g/mol
LogP2.77
Rot. Bonds3

About [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(2-pyrazol-1-ylphenyl)methanone

[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(2-pyrazol-1-ylphenyl)methanone (PubChem CID 121371991) has the molecular formula C22H24N6O and a molecular weight of 388.48 g/mol. Its IUPAC name is [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(2-pyrazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(2-pyrazol-1-ylphenyl)methanone
PubChem CID121371991
Molecular FormulaC22H24N6O
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(2-pyrazol-1-ylphenyl)methanone
SMILESCc1cc(C)nc(N2C3CCC2CN(C(=O)c2ccccc2-n2cccn2)C3)n1
InChIInChI=1S/C22H24N6O/c1-15-12-16(2)25-22(24-15)28-17-8-9-18(28)14-26(13-17)21(29)19-6-3-4-7-20(19)27-11-5-10-23-27/h3-7,10-12,17-18H,8-9,13-14H2,1-2H3
InChIKeySBQIEWYZFCEJPH-UHFFFAOYSA-N
XLogP2.77
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(2-pyrazol-1-ylphenyl)methanone?
The IUPAC name of [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(2-pyrazol-1-ylphenyl)methanone (CID 121371991) is [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(2-pyrazol-1-ylphenyl)methanone.
What is the SMILES notation for [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(2-pyrazol-1-ylphenyl)methanone?
The canonical SMILES for [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(2-pyrazol-1-ylphenyl)methanone is Cc1cc(C)nc(N2C3CCC2CN(C(=O)c2ccccc2-n2cccn2)C3)n1.
What is the InChIKey of [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(2-pyrazol-1-ylphenyl)methanone?
The InChIKey is SBQIEWYZFCEJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O/c1-15-12-16(2)25-22(24-15)28-17-8-9-18(28)14-26(13-17)21(29)19-6-3-4-7-20(19)27-11-5-10-23-27/h3-7,10-12,17-18H,8-9,13-14H2,1-2H3.
What are the key properties of [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(2-pyrazol-1-ylphenyl)methanone?
[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(2-pyrazol-1-ylphenyl)methanone has a molecular weight of 388.48 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(2-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 121371991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).