[6-(2,4-difluoroanilino)-3-pyridinyl]-[2-methoxy-5-(2-piperazin-1-ylpyrimidin-4-yl)phenyl]methanone

C27H24F2N6O2 — CID 22349595

IUPAC[6-(2,4-difluoroanilino)-3-pyridinyl]-[2-methoxy-5-(2-piperazin-1-ylpyrimidin-4-yl)phenyl]methanone
SMILESCOc1ccc(-c2ccnc(N3CCNCC3)n2)cc1C(=O)c1ccc(Nc2ccc(F)cc2F)nc1
InChIInChI=1S/C27H24F2N6O2/c1-37-24-6-2-17(22-8-9-31-27(34-22)35-12-10-30-11-13-35)14-20(24)26(36)18-3-7-25(32-16-18)33-23-5-4-19(28)15-21(23)29/h2-9,14-16,30H,10-13H2,1H3,(H,32,33)
InChIKeyGSBOUXCBPQLDNY-UHFFFAOYSA-N
MW502.53 g/mol
LogP4.21
Rot. Bonds7

About [6-(2,4-difluoroanilino)-3-pyridinyl]-[2-methoxy-5-(2-piperazin-1-ylpyrimidin-4-yl)phenyl]methanone

[6-(2,4-difluoroanilino)-3-pyridinyl]-[2-methoxy-5-(2-piperazin-1-ylpyrimidin-4-yl)phenyl]methanone (PubChem CID 22349595) has the molecular formula C27H24F2N6O2 and a molecular weight of 502.53 g/mol. Its IUPAC name is [6-(2,4-difluoroanilino)-3-pyridinyl]-[2-methoxy-5-(2-piperazin-1-ylpyrimidin-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[6-(2,4-difluoroanilino)-3-pyridinyl]-[2-methoxy-5-(2-piperazin-1-ylpyrimidin-4-yl)phenyl]methanone
PubChem CID22349595
Molecular FormulaC27H24F2N6O2
Molecular Weight502.53 g/mol
Exact Mass502.19
IUPAC Name[6-(2,4-difluoroanilino)-3-pyridinyl]-[2-methoxy-5-(2-piperazin-1-ylpyrimidin-4-yl)phenyl]methanone
SMILESCOc1ccc(-c2ccnc(N3CCNCC3)n2)cc1C(=O)c1ccc(Nc2ccc(F)cc2F)nc1
InChIInChI=1S/C27H24F2N6O2/c1-37-24-6-2-17(22-8-9-31-27(34-22)35-12-10-30-11-13-35)14-20(24)26(36)18-3-7-25(32-16-18)33-23-5-4-19(28)15-21(23)29/h2-9,14-16,30H,10-13H2,1H3,(H,32,33)
InChIKeyGSBOUXCBPQLDNY-UHFFFAOYSA-N
XLogP4.21
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [6-(2,4-difluoroanilino)-3-pyridinyl]-[2-methoxy-5-(2-piperazin-1-ylpyrimidin-4-yl)phenyl]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 [6-(2,4-difluoroanilino)-3-pyridinyl]-[2-methoxy-5-(2-piperazin-1-ylpyrimidin-4-yl)phenyl]methanone?
The IUPAC name of [6-(2,4-difluoroanilino)-3-pyridinyl]-[2-methoxy-5-(2-piperazin-1-ylpyrimidin-4-yl)phenyl]methanone (CID 22349595) is [6-(2,4-difluoroanilino)-3-pyridinyl]-[2-methoxy-5-(2-piperazin-1-ylpyrimidin-4-yl)phenyl]methanone.
What is the SMILES notation for [6-(2,4-difluoroanilino)-3-pyridinyl]-[2-methoxy-5-(2-piperazin-1-ylpyrimidin-4-yl)phenyl]methanone?
The canonical SMILES for [6-(2,4-difluoroanilino)-3-pyridinyl]-[2-methoxy-5-(2-piperazin-1-ylpyrimidin-4-yl)phenyl]methanone is COc1ccc(-c2ccnc(N3CCNCC3)n2)cc1C(=O)c1ccc(Nc2ccc(F)cc2F)nc1.
What is the InChIKey of [6-(2,4-difluoroanilino)-3-pyridinyl]-[2-methoxy-5-(2-piperazin-1-ylpyrimidin-4-yl)phenyl]methanone?
The InChIKey is GSBOUXCBPQLDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N6O2/c1-37-24-6-2-17(22-8-9-31-27(34-22)35-12-10-30-11-13-35)14-20(24)26(36)18-3-7-25(32-16-18)33-23-5-4-19(28)15-21(23)29/h2-9,14-16,30H,10-13H2,1H3,(H,32,33).
What are the key properties of [6-(2,4-difluoroanilino)-3-pyridinyl]-[2-methoxy-5-(2-piperazin-1-ylpyrimidin-4-yl)phenyl]methanone?
[6-(2,4-difluoroanilino)-3-pyridinyl]-[2-methoxy-5-(2-piperazin-1-ylpyrimidin-4-yl)phenyl]methanone has a molecular weight of 502.53 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,4-difluoroanilino)-3-pyridinyl]-[2-methoxy-5-(2-piperazin-1-ylpyrimidin-4-yl)phenyl]methanone is sourced from PubChem (CID 22349595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).