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

C29H29F3N6 — CID 10279557

IUPAC4-[6-(4-methylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
SMILESCC1CCN(c2cc(-c3ccnc(N[C@@H](C)c4ccccc4)n3)c(-c3cccc(C(F)(F)F)c3)nn2)CC1
InChIInChI=1S/C29H29F3N6/c1-19-12-15-38(16-13-19)26-18-24(27(37-36-26)22-9-6-10-23(17-22)29(30,31)32)25-11-14-33-28(35-25)34-20(2)21-7-4-3-5-8-21/h3-11,14,17-20H,12-13,15-16H2,1-2H3,(H,33,34,35)/t20-/m0/s1
InChIKeyWIIMYXRFJKRBLA-FQEVSTJZSA-N
MW518.59 g/mol
LogP7.03
Rot. Bonds6

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

4-[6-(4-methylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine (PubChem CID 10279557) has the molecular formula C29H29F3N6 and a molecular weight of 518.59 g/mol. Its IUPAC name is 4-[6-(4-methylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(4-methylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
PubChem CID10279557
Molecular FormulaC29H29F3N6
Molecular Weight518.59 g/mol
Exact Mass518.24
IUPAC Name4-[6-(4-methylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
SMILESCC1CCN(c2cc(-c3ccnc(N[C@@H](C)c4ccccc4)n3)c(-c3cccc(C(F)(F)F)c3)nn2)CC1
InChIInChI=1S/C29H29F3N6/c1-19-12-15-38(16-13-19)26-18-24(27(37-36-26)22-9-6-10-23(17-22)29(30,31)32)25-11-14-33-28(35-25)34-20(2)21-7-4-3-5-8-21/h3-11,14,17-20H,12-13,15-16H2,1-2H3,(H,33,34,35)/t20-/m0/s1
InChIKeyWIIMYXRFJKRBLA-FQEVSTJZSA-N
XLogP7.03
TPSA66.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.59
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-methylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The IUPAC name of 4-[6-(4-methylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine (CID 10279557) is 4-[6-(4-methylpiperidin-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-methylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The canonical SMILES for 4-[6-(4-methylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine is CC1CCN(c2cc(-c3ccnc(N[C@@H](C)c4ccccc4)n3)c(-c3cccc(C(F)(F)F)c3)nn2)CC1.
What is the InChIKey of 4-[6-(4-methylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The InChIKey is WIIMYXRFJKRBLA-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H29F3N6/c1-19-12-15-38(16-13-19)26-18-24(27(37-36-26)22-9-6-10-23(17-22)29(30,31)32)25-11-14-33-28(35-25)34-20(2)21-7-4-3-5-8-21/h3-11,14,17-20H,12-13,15-16H2,1-2H3,(H,33,34,35)/t20-/m0/s1.
What are the key properties of 4-[6-(4-methylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
4-[6-(4-methylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine has a molecular weight of 518.59 g/mol, XLogP of 7.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-methylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine is sourced from PubChem (CID 10279557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).