[4-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]-(4-fluorophenyl)methanone

C22H22FN5O — CID 133316654

IUPAC[4-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]-(4-fluorophenyl)methanone
SMILESCc1nc(-c2cccnc2)nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1C
InChIInChI=1S/C22H22FN5O/c1-15-16(2)25-20(18-4-3-9-24-14-18)26-21(15)27-10-12-28(13-11-27)22(29)17-5-7-19(23)8-6-17/h3-9,14H,10-13H2,1-2H3
InChIKeyLBHLWMOJCVVGIL-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.26
Rot. Bonds3

About [4-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]-(4-fluorophenyl)methanone

[4-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]-(4-fluorophenyl)methanone (PubChem CID 133316654) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is [4-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]-(4-fluorophenyl)methanone
PubChem CID133316654
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC Name[4-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]-(4-fluorophenyl)methanone
SMILESCc1nc(-c2cccnc2)nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1C
InChIInChI=1S/C22H22FN5O/c1-15-16(2)25-20(18-4-3-9-24-14-18)26-21(15)27-10-12-28(13-11-27)22(29)17-5-7-19(23)8-6-17/h3-9,14H,10-13H2,1-2H3
InChIKeyLBHLWMOJCVVGIL-UHFFFAOYSA-N
XLogP3.26
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]-(4-fluorophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]-(4-fluorophenyl)methanone (CID 133316654) is [4-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]-(4-fluorophenyl)methanone is Cc1nc(-c2cccnc2)nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1C.
What is the InChIKey of [4-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is LBHLWMOJCVVGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c1-15-16(2)25-20(18-4-3-9-24-14-18)26-21(15)27-10-12-28(13-11-27)22(29)17-5-7-19(23)8-6-17/h3-9,14H,10-13H2,1-2H3.
What are the key properties of [4-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]-(4-fluorophenyl)methanone?
[4-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 391.45 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 133316654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).