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

C23H23F3N6O — CID 11974956

IUPAC[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCN1CCN(c2ccc(Nc3ncc(C(=O)c4cccc(C(F)(F)F)c4)c(N)n3)cc2)CC1
InChIInChI=1S/C23H23F3N6O/c1-31-9-11-32(12-10-31)18-7-5-17(6-8-18)29-22-28-14-19(21(27)30-22)20(33)15-3-2-4-16(13-15)23(24,25)26/h2-8,13-14H,9-12H2,1H3,(H3,27,28,29,30)
InChIKeyJZQTULHGDHUQDF-UHFFFAOYSA-N
MW456.47 g/mol
LogP3.80
Rot. Bonds5

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

[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 11974956) has the molecular formula C23H23F3N6O and a molecular weight of 456.47 g/mol. Its IUPAC name is [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID11974956
Molecular FormulaC23H23F3N6O
Molecular Weight456.47 g/mol
Exact Mass456.19
IUPAC Name[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCN1CCN(c2ccc(Nc3ncc(C(=O)c4cccc(C(F)(F)F)c4)c(N)n3)cc2)CC1
InChIInChI=1S/C23H23F3N6O/c1-31-9-11-32(12-10-31)18-7-5-17(6-8-18)29-22-28-14-19(21(27)30-22)20(33)15-3-2-4-16(13-15)23(24,25)26/h2-8,13-14H,9-12H2,1H3,(H3,27,28,29,30)
InChIKeyJZQTULHGDHUQDF-UHFFFAOYSA-N
XLogP3.80
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 53.80
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-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 11974956) is [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone is CN1CCN(c2ccc(Nc3ncc(C(=O)c4cccc(C(F)(F)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-(trifluoromethyl)phenyl]methanone?
The InChIKey is JZQTULHGDHUQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O/c1-31-9-11-32(12-10-31)18-7-5-17(6-8-18)29-22-28-14-19(21(27)30-22)20(33)15-3-2-4-16(13-15)23(24,25)26/h2-8,13-14H,9-12H2,1H3,(H3,27,28,29,30).
What are the key properties of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone?
[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 456.47 g/mol, XLogP of 3.80, 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-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 11974956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).