4-[6-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine

C28H28F3N7 — CID 10164906

IUPAC4-[6-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
SMILESC[C@H](Nc1nccc(-c2cc(N3CCN(C)CC3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C28H28F3N7/c1-19(20-7-4-3-5-8-20)33-27-32-12-11-24(34-27)23-18-25(38-15-13-37(2)14-16-38)35-36-26(23)21-9-6-10-22(17-21)28(29,30)31/h3-12,17-19H,13-16H2,1-2H3,(H,32,33,34)/t19-/m0/s1
InChIKeyMBAYOYOHXJVBHG-IBGZPJMESA-N
MW519.58 g/mol
LogP5.54
Rot. Bonds6

About 4-[6-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine

4-[6-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine (PubChem CID 10164906) has the molecular formula C28H28F3N7 and a molecular weight of 519.58 g/mol. Its IUPAC name is 4-[6-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
PubChem CID10164906
Molecular FormulaC28H28F3N7
Molecular Weight519.58 g/mol
Exact Mass519.24
IUPAC Name4-[6-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
SMILESC[C@H](Nc1nccc(-c2cc(N3CCN(C)CC3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C28H28F3N7/c1-19(20-7-4-3-5-8-20)33-27-32-12-11-24(34-27)23-18-25(38-15-13-37(2)14-16-38)35-36-26(23)21-9-6-10-22(17-21)28(29,30)31/h3-12,17-19H,13-16H2,1-2H3,(H,32,33,34)/t19-/m0/s1
InChIKeyMBAYOYOHXJVBHG-IBGZPJMESA-N
XLogP5.54
TPSA70.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The IUPAC name of 4-[6-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine (CID 10164906) is 4-[6-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[6-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The canonical SMILES for 4-[6-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine is C[C@H](Nc1nccc(-c2cc(N3CCN(C)CC3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.
What is the InChIKey of 4-[6-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The InChIKey is MBAYOYOHXJVBHG-IBGZPJMESA-N. The full InChI is InChI=1S/C28H28F3N7/c1-19(20-7-4-3-5-8-20)33-27-32-12-11-24(34-27)23-18-25(38-15-13-37(2)14-16-38)35-36-26(23)21-9-6-10-22(17-21)28(29,30)31/h3-12,17-19H,13-16H2,1-2H3,(H,32,33,34)/t19-/m0/s1.
What are the key properties of 4-[6-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
4-[6-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine has a molecular weight of 519.58 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine is sourced from PubChem (CID 10164906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).