4-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine

C23H24F3N5O — CID 164836742

IUPAC4-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCOc1cccc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C23H24F3N5O/c1-30-10-12-31(13-11-30)21-7-6-17(15-19(21)23(24,25)26)28-22-27-9-8-20(29-22)16-4-3-5-18(14-16)32-2/h3-9,14-15H,10-13H2,1-2H3,(H,27,28,29)
InChIKeyRGKSOFASRNLNSU-UHFFFAOYSA-N
MW443.47 g/mol
LogP4.67
Rot. Bonds5

About 4-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine

4-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 164836742) has the molecular formula C23H24F3N5O and a molecular weight of 443.47 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine
PubChem CID164836742
Molecular FormulaC23H24F3N5O
Molecular Weight443.47 g/mol
Exact Mass443.19
IUPAC Name4-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCOc1cccc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C23H24F3N5O/c1-30-10-12-31(13-11-30)21-7-6-17(15-19(21)23(24,25)26)28-22-27-9-8-20(29-22)16-4-3-5-18(14-16)32-2/h3-9,14-15H,10-13H2,1-2H3,(H,27,28,29)
InChIKeyRGKSOFASRNLNSU-UHFFFAOYSA-N
XLogP4.67
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine 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-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 164836742) is 4-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine is COc1cccc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)n2)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The InChIKey is RGKSOFASRNLNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O/c1-30-10-12-31(13-11-30)21-7-6-17(15-19(21)23(24,25)26)28-22-27-9-8-20(29-22)16-4-3-5-18(14-16)32-2/h3-9,14-15H,10-13H2,1-2H3,(H,27,28,29).
What are the key properties of 4-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
4-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 443.47 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 164836742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).