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

C28H29Cl2F3N6 — CID 45262753

IUPACN-[(1S)-1-phenylethyl]-4-[6-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]pyrimidin-2-amine;dihydrochloride
SMILESC[C@H](Nc1nccc(-c2nnc(C3CCNCC3)cc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.Cl.Cl
InChIInChI=1S/C28H27F3N6.2ClH/c1-18(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;;/h2-9,12,15-18,20,32H,10-11,13-14H2,1H3,(H,33,34,35);2*1H/t18-;;/m0../s1
InChIKeyTWIMUDWOWFVUGB-NTEVMMBTSA-N
MW577.48 g/mol
LogP7.10
Rot. Bonds6

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

N-[(1S)-1-phenylethyl]-4-[6-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]pyrimidin-2-amine;dihydrochloride (PubChem CID 45262753) has the molecular formula C28H29Cl2F3N6 and a molecular weight of 577.48 g/mol. Its IUPAC name is N-[(1S)-1-phenylethyl]-4-[6-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]pyrimidin-2-amine;dihydrochloride.

Molecular Properties

Compound NameN-[(1S)-1-phenylethyl]-4-[6-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]pyrimidin-2-amine;dihydrochloride
PubChem CID45262753
Molecular FormulaC28H29Cl2F3N6
Molecular Weight577.48 g/mol
Exact Mass576.18
IUPAC NameN-[(1S)-1-phenylethyl]-4-[6-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]pyrimidin-2-amine;dihydrochloride
SMILESC[C@H](Nc1nccc(-c2nnc(C3CCNCC3)cc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.Cl.Cl
InChIInChI=1S/C28H27F3N6.2ClH/c1-18(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;;/h2-9,12,15-18,20,32H,10-11,13-14H2,1H3,(H,33,34,35);2*1H/t18-;;/m0../s1
InChIKeyTWIMUDWOWFVUGB-NTEVMMBTSA-N
XLogP7.10
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.48
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-phenylethyl]-4-[6-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]pyrimidin-2-amine;dihydrochloride?
The IUPAC name of N-[(1S)-1-phenylethyl]-4-[6-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]pyrimidin-2-amine;dihydrochloride (CID 45262753) is N-[(1S)-1-phenylethyl]-4-[6-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]pyrimidin-2-amine;dihydrochloride.
What is the SMILES notation for N-[(1S)-1-phenylethyl]-4-[6-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]pyrimidin-2-amine;dihydrochloride?
The canonical SMILES for N-[(1S)-1-phenylethyl]-4-[6-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]pyrimidin-2-amine;dihydrochloride is C[C@H](Nc1nccc(-c2nnc(C3CCNCC3)cc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.Cl.Cl.
What is the InChIKey of N-[(1S)-1-phenylethyl]-4-[6-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]pyrimidin-2-amine;dihydrochloride?
The InChIKey is TWIMUDWOWFVUGB-NTEVMMBTSA-N. The full InChI is InChI=1S/C28H27F3N6.2ClH/c1-18(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;;/h2-9,12,15-18,20,32H,10-11,13-14H2,1H3,(H,33,34,35);2*1H/t18-;;/m0../s1.
What are the key properties of N-[(1S)-1-phenylethyl]-4-[6-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]pyrimidin-2-amine;dihydrochloride?
N-[(1S)-1-phenylethyl]-4-[6-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]pyrimidin-2-amine;dihydrochloride has a molecular weight of 577.48 g/mol, XLogP of 7.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-phenylethyl]-4-[6-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]pyrimidin-2-amine;dihydrochloride is sourced from PubChem (CID 45262753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).