[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(3-fluorophenyl)methanone

C22H23FN6O — CID 11975201

IUPAC[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(3-fluorophenyl)methanone
SMILESCN1CCN(c2ccc(Nc3ncc(C(=O)c4cccc(F)c4)c(N)n3)cc2)CC1
InChIInChI=1S/C22H23FN6O/c1-28-9-11-29(12-10-28)18-7-5-17(6-8-18)26-22-25-14-19(21(24)27-22)20(30)15-3-2-4-16(23)13-15/h2-8,13-14H,9-12H2,1H3,(H3,24,25,26,27)
InChIKeyOMWMSGVGDWMHKW-UHFFFAOYSA-N
MW406.47 g/mol
LogP2.92
Rot. Bonds5

About [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(3-fluorophenyl)methanone

[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(3-fluorophenyl)methanone (PubChem CID 11975201) has the molecular formula C22H23FN6O and a molecular weight of 406.47 g/mol. Its IUPAC name is [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(3-fluorophenyl)methanone
PubChem CID11975201
Molecular FormulaC22H23FN6O
Molecular Weight406.47 g/mol
Exact Mass406.19
IUPAC Name[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(3-fluorophenyl)methanone
SMILESCN1CCN(c2ccc(Nc3ncc(C(=O)c4cccc(F)c4)c(N)n3)cc2)CC1
InChIInChI=1S/C22H23FN6O/c1-28-9-11-29(12-10-28)18-7-5-17(6-8-18)26-22-25-14-19(21(24)27-22)20(30)15-3-2-4-16(23)13-15/h2-8,13-14H,9-12H2,1H3,(H3,24,25,26,27)
InChIKeyOMWMSGVGDWMHKW-UHFFFAOYSA-N
XLogP2.92
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(3-fluorophenyl)methanone (CID 11975201) is [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(3-fluorophenyl)methanone is CN1CCN(c2ccc(Nc3ncc(C(=O)c4cccc(F)c4)c(N)n3)cc2)CC1.
What is the InChIKey of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(3-fluorophenyl)methanone?
The InChIKey is OMWMSGVGDWMHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O/c1-28-9-11-29(12-10-28)18-7-5-17(6-8-18)26-22-25-14-19(21(24)27-22)20(30)15-3-2-4-16(23)13-15/h2-8,13-14H,9-12H2,1H3,(H3,24,25,26,27).
What are the key properties of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(3-fluorophenyl)methanone?
[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(3-fluorophenyl)methanone has a molecular weight of 406.47 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 11975201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).