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

C57H56F6N12 — CID 160857160

IUPAC4-[6-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]-N-(1-phenylethyl)pyrimidin-2-amine;N-(1-phenylethyl)-4-[6-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]pyrimidin-2-amine
SMILESCC(Nc1nccc(-c2nnc(C3CCN(C)CC3)cc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.CC(Nc1nccc(-c2nnc(C3CCNCC3)cc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C29H29F3N6.C28H27F3N6/c1-19(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;1-18(19-6-3-2-4-7-19)34-27-33-15-12-24(35-27)26-23(21-8-5-9-22(16-21)28(29,30)31)17-25(36-37-26)20-10-13-32-14-11-20/h3-11,14,17-19,21H,12-13,15-16H2,1-2H3,(H,33,34,35);2-9,12,15-18,20,32H,10-11,13-14H2,1H3,(H,33,34,35)
InChIKeySJZVTIXKYBFIGZ-UHFFFAOYSA-N
MW1023.15 g/mol
LogP12.86
Rot. Bonds12

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

4-[6-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]-N-(1-phenylethyl)pyrimidin-2-amine;N-(1-phenylethyl)-4-[6-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]pyrimidin-2-amine (PubChem CID 160857160) has the molecular formula C57H56F6N12 and a molecular weight of 1023.15 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;N-(1-phenylethyl)-4-[6-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]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;N-(1-phenylethyl)-4-[6-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]pyrimidin-2-amine
PubChem CID160857160
Molecular FormulaC57H56F6N12
Molecular Weight1023.15 g/mol
Exact Mass1022.47
IUPAC Name4-[6-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]-N-(1-phenylethyl)pyrimidin-2-amine;N-(1-phenylethyl)-4-[6-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]pyrimidin-2-amine
SMILESCC(Nc1nccc(-c2nnc(C3CCN(C)CC3)cc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.CC(Nc1nccc(-c2nnc(C3CCNCC3)cc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C29H29F3N6.C28H27F3N6/c1-19(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;1-18(19-6-3-2-4-7-19)34-27-33-15-12-24(35-27)26-23(21-8-5-9-22(16-21)28(29,30)31)17-25(36-37-26)20-10-13-32-14-11-20/h3-11,14,17-19,21H,12-13,15-16H2,1-2H3,(H,33,34,35);2-9,12,15-18,20,32H,10-11,13-14H2,1H3,(H,33,34,35)
InChIKeySJZVTIXKYBFIGZ-UHFFFAOYSA-N
XLogP12.86
TPSA142.45 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.15
LogP ≤ 512.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 4-[6-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]-N-(1-phenylethyl)pyrimidin-2-amine;N-(1-phenylethyl)-4-[6-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]pyrimidin-2-amine with MolForge

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Launch Full Analysis

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;N-(1-phenylethyl)-4-[6-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]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;N-(1-phenylethyl)-4-[6-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]pyrimidin-2-amine (CID 160857160) is 4-[6-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]-N-(1-phenylethyl)pyrimidin-2-amine;N-(1-phenylethyl)-4-[6-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]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;N-(1-phenylethyl)-4-[6-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]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;N-(1-phenylethyl)-4-[6-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]pyrimidin-2-amine is CC(Nc1nccc(-c2nnc(C3CCN(C)CC3)cc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.CC(Nc1nccc(-c2nnc(C3CCNCC3)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;N-(1-phenylethyl)-4-[6-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]pyrimidin-2-amine?
The InChIKey is SJZVTIXKYBFIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6.C28H27F3N6/c1-19(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;1-18(19-6-3-2-4-7-19)34-27-33-15-12-24(35-27)26-23(21-8-5-9-22(16-21)28(29,30)31)17-25(36-37-26)20-10-13-32-14-11-20/h3-11,14,17-19,21H,12-13,15-16H2,1-2H3,(H,33,34,35);2-9,12,15-18,20,32H,10-11,13-14H2,1H3,(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;N-(1-phenylethyl)-4-[6-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]pyrimidin-2-amine?
4-[6-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]-N-(1-phenylethyl)pyrimidin-2-amine;N-(1-phenylethyl)-4-[6-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]pyrimidin-2-amine has a molecular weight of 1023.15 g/mol, XLogP of 12.86, 12 rotatable bonds, 3 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;N-(1-phenylethyl)-4-[6-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 160857160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).