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

C58H58F6N12 — CID 159356502

IUPAC4-[6-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]-N-(1-phenylethyl)pyrimidin-2-amine
SMILESCC(Nc1nccc(-c2nnc(C3CCN(C)CC3)cc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.CC(Nc1nccc(-c2nnc(C3CCN(C)CC3)cc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/2C29H29F3N6/c2*1-19(20-7-4-3-5-8-20)34-28-33-14-11-25(35-28)27-24(22-9-6-10-23(17-22)29(30,31)32)18-26(36-37-27)21-12-15-38(2)16-13-21/h2*3-11,14,17-19,21H,12-13,15-16H2,1-2H3,(H,33,34,35)
InChIKeyLHZIEXURKUQJEH-UHFFFAOYSA-N
MW1037.17 g/mol
LogP13.20
Rot. Bonds12

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

4-[6-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]-N-(1-phenylethyl)pyrimidin-2-amine (PubChem CID 159356502) has the molecular formula C58H58F6N12 and a molecular weight of 1037.17 g/mol. Its IUPAC name is 4-[6-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]-N-(1-phenylethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]-N-(1-phenylethyl)pyrimidin-2-amine
PubChem CID159356502
Molecular FormulaC58H58F6N12
Molecular Weight1037.17 g/mol
Exact Mass1036.48
IUPAC Name4-[6-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]-N-(1-phenylethyl)pyrimidin-2-amine
SMILESCC(Nc1nccc(-c2nnc(C3CCN(C)CC3)cc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.CC(Nc1nccc(-c2nnc(C3CCN(C)CC3)cc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/2C29H29F3N6/c2*1-19(20-7-4-3-5-8-20)34-28-33-14-11-25(35-28)27-24(22-9-6-10-23(17-22)29(30,31)32)18-26(36-37-27)21-12-15-38(2)16-13-21/h2*3-11,14,17-19,21H,12-13,15-16H2,1-2H3,(H,33,34,35)
InChIKeyLHZIEXURKUQJEH-UHFFFAOYSA-N
XLogP13.20
TPSA133.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.17
LogP ≤ 513.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

N-[(1S)-1-phenylethyl]-4-[6-piperazin-1-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
CID 10118096
N-[(1S)-1-phenylethyl]-4-[6-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine;dihydrochloride
CID 45262774
N-[(1S)-1-phenylethyl]-4-[6-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyridin-2-amine
CID 9914027
2-(4-Fluorophenyl)-3-[2-[3-(4-methylpiperazino)propylamino]-4-pyrimidinyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine
CID 10186009
3-[3-(Trifluoromethyl)phenyl]-4-[2-[[(S)-alpha-methylbenzyl]amino]-4-pyrimidinyl]-6-(dimethylamino)pyridazine
CID 44374706
US11702418, Example 12-67
CID 156526720
US11702418, Example 12-60
CID 156526944
US11702418, Example 12-26
CID 156527245
US11702418, Example 12-68
CID 156527323
US11702418, Example 12-102
CID 156527328
US11702418, Example 12-65
CID 156527576
3-[3-(Trifluoromethyl)phenyl]-4-[2-[[(S)-alpha-methylbenzyl]amino]-4-pyrimidinyl]-6-(4-piperidinyl)pyridazine
CID 9957797

Frequently Asked Questions

What is the IUPAC name of 4-[6-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
The IUPAC name of 4-[6-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]-N-(1-phenylethyl)pyrimidin-2-amine (CID 159356502) is 4-[6-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]-N-(1-phenylethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[6-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[6-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]-N-(1-phenylethyl)pyrimidin-2-amine is CC(Nc1nccc(-c2nnc(C3CCN(C)CC3)cc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.CC(Nc1nccc(-c2nnc(C3CCN(C)CC3)cc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.
What is the InChIKey of 4-[6-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
The InChIKey is LHZIEXURKUQJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H29F3N6/c2*1-19(20-7-4-3-5-8-20)34-28-33-14-11-25(35-28)27-24(22-9-6-10-23(17-22)29(30,31)32)18-26(36-37-27)21-12-15-38(2)16-13-21/h2*3-11,14,17-19,21H,12-13,15-16H2,1-2H3,(H,33,34,35).
What are the key properties of 4-[6-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
4-[6-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]-N-(1-phenylethyl)pyrimidin-2-amine has a molecular weight of 1037.17 g/mol, XLogP of 13.20, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]-N-(1-phenylethyl)pyrimidin-2-amine is sourced from PubChem (CID 159356502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).