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

C28H27F3N6 — CID 10278863

IUPACN-[(1S)-1-phenylethyl]-4-[6-piperidin-1-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
SMILESC[C@H](Nc1nccc(-c2cc(N3CCCCC3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C28H27F3N6/c1-19(20-9-4-2-5-10-20)33-27-32-14-13-24(34-27)23-18-25(37-15-6-3-7-16-37)35-36-26(23)21-11-8-12-22(17-21)28(29,30)31/h2,4-5,8-14,17-19H,3,6-7,15-16H2,1H3,(H,32,33,34)/t19-/m0/s1
InChIKeyWZQMZQPCSYFLOE-IBGZPJMESA-N
MW504.56 g/mol
LogP6.78
Rot. Bonds6

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

N-[(1S)-1-phenylethyl]-4-[6-piperidin-1-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine (PubChem CID 10278863) has the molecular formula C28H27F3N6 and a molecular weight of 504.56 g/mol. Its IUPAC name is N-[(1S)-1-phenylethyl]-4-[6-piperidin-1-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-phenylethyl]-4-[6-piperidin-1-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
PubChem CID10278863
Molecular FormulaC28H27F3N6
Molecular Weight504.56 g/mol
Exact Mass504.22
IUPAC NameN-[(1S)-1-phenylethyl]-4-[6-piperidin-1-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
SMILESC[C@H](Nc1nccc(-c2cc(N3CCCCC3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C28H27F3N6/c1-19(20-9-4-2-5-10-20)33-27-32-14-13-24(34-27)23-18-25(37-15-6-3-7-16-37)35-36-26(23)21-11-8-12-22(17-21)28(29,30)31/h2,4-5,8-14,17-19H,3,6-7,15-16H2,1H3,(H,32,33,34)/t19-/m0/s1
InChIKeyWZQMZQPCSYFLOE-IBGZPJMESA-N
XLogP6.78
TPSA66.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 9806182
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CID 447721
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CID 54576073
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CID 70984064
CID 70984064
CID 4369379
CID 4369379
CID 21066096
CID 21066096
CID 44629554
CID 44629554
CID 3296768
CID 3296768
CID 6539400
CID 6539400
CID 6539401
CID 6539401
CID 6539402
CID 6539402
CID 6539407
CID 6539407

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-phenylethyl]-4-[6-piperidin-1-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine?
The IUPAC name of N-[(1S)-1-phenylethyl]-4-[6-piperidin-1-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine (CID 10278863) is N-[(1S)-1-phenylethyl]-4-[6-piperidin-1-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[(1S)-1-phenylethyl]-4-[6-piperidin-1-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine?
The canonical SMILES for N-[(1S)-1-phenylethyl]-4-[6-piperidin-1-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine is C[C@H](Nc1nccc(-c2cc(N3CCCCC3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.
What is the InChIKey of N-[(1S)-1-phenylethyl]-4-[6-piperidin-1-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine?
The InChIKey is WZQMZQPCSYFLOE-IBGZPJMESA-N. The full InChI is InChI=1S/C28H27F3N6/c1-19(20-9-4-2-5-10-20)33-27-32-14-13-24(34-27)23-18-25(37-15-6-3-7-16-37)35-36-26(23)21-11-8-12-22(17-21)28(29,30)31/h2,4-5,8-14,17-19H,3,6-7,15-16H2,1H3,(H,32,33,34)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-phenylethyl]-4-[6-piperidin-1-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine?
N-[(1S)-1-phenylethyl]-4-[6-piperidin-1-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine has a molecular weight of 504.56 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-phenylethyl]-4-[6-piperidin-1-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 10278863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).