4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-benzylpyrimidin-2-amine

C27H26F3N7 — CID 142068756

IUPAC4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-benzylpyrimidin-2-amine
SMILESNC1CCN(c2cc(-c3ccnc(NCc4ccccc4)n3)c(-c3cccc(C(F)(F)F)c3)nn2)CC1
InChIInChI=1S/C27H26F3N7/c28-27(29,30)20-8-4-7-19(15-20)25-22(16-24(35-36-25)37-13-10-21(31)11-14-37)23-9-12-32-26(34-23)33-17-18-5-2-1-3-6-18/h1-9,12,15-16,21H,10-11,13-14,17,31H2,(H,32,33,34)
InChIKeyBWSMGSPIVPDFJC-UHFFFAOYSA-N
MW505.55 g/mol
LogP5.16
Rot. Bonds6

About 4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-benzylpyrimidin-2-amine

4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-benzylpyrimidin-2-amine (PubChem CID 142068756) has the molecular formula C27H26F3N7 and a molecular weight of 505.55 g/mol. Its IUPAC name is 4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-benzylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-benzylpyrimidin-2-amine
PubChem CID142068756
Molecular FormulaC27H26F3N7
Molecular Weight505.55 g/mol
Exact Mass505.22
IUPAC Name4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-benzylpyrimidin-2-amine
SMILESNC1CCN(c2cc(-c3ccnc(NCc4ccccc4)n3)c(-c3cccc(C(F)(F)F)c3)nn2)CC1
InChIInChI=1S/C27H26F3N7/c28-27(29,30)20-8-4-7-19(15-20)25-22(16-24(35-36-25)37-13-10-21(31)11-14-37)23-9-12-32-26(34-23)33-17-18-5-2-1-3-6-18/h1-9,12,15-16,21H,10-11,13-14,17,31H2,(H,32,33,34)
InChIKeyBWSMGSPIVPDFJC-UHFFFAOYSA-N
XLogP5.16
TPSA92.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.55
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-4-[6-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
CID 142068778
N-benzyl-4-[6-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
CID 142068787
4-[6-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 10207537
4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;1-benzylpiperidin-4-amine;tert-butyl N-(1-benzylpiperidin-4-yl)carbamate;tert-butyl N-[1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate;bis(tert-butyl N-piperidin-4-ylcarbamate);4-[6-chloro-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;trihydrochloride
CID 157196988
1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-3-carboxamide
CID 10119941
4-(4-bromophenyl)-1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-ol
CID 10146513
benzyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate
CID 70119450
4-[6-chloro-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 12070269
N-(cyclopropylmethyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-propyl-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine
CID 10208787
1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;dihydrochloride
CID 67243169
4-(3-phenylmorpholin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
CID 69101761
N-[(4-methoxyphenyl)methyl]-4-[4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-amine
CID 57204435

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-benzylpyrimidin-2-amine?
The IUPAC name of 4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-benzylpyrimidin-2-amine (CID 142068756) is 4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-benzylpyrimidin-2-amine.
What is the SMILES notation for 4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-benzylpyrimidin-2-amine?
The canonical SMILES for 4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-benzylpyrimidin-2-amine is NC1CCN(c2cc(-c3ccnc(NCc4ccccc4)n3)c(-c3cccc(C(F)(F)F)c3)nn2)CC1.
What is the InChIKey of 4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-benzylpyrimidin-2-amine?
The InChIKey is BWSMGSPIVPDFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7/c28-27(29,30)20-8-4-7-19(15-20)25-22(16-24(35-36-25)37-13-10-21(31)11-14-37)23-9-12-32-26(34-23)33-17-18-5-2-1-3-6-18/h1-9,12,15-16,21H,10-11,13-14,17,31H2,(H,32,33,34).
What are the key properties of 4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-benzylpyrimidin-2-amine?
4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-benzylpyrimidin-2-amine has a molecular weight of 505.55 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-benzylpyrimidin-2-amine is sourced from PubChem (CID 142068756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).