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

C27H26F3N7 — CID 10118096

IUPACN-[(1S)-1-phenylethyl]-4-[6-piperazin-1-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
SMILESC[C@H](Nc1nccc(-c2cc(N3CCNCC3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C27H26F3N7/c1-18(19-6-3-2-4-7-19)33-26-32-11-10-23(34-26)22-17-24(37-14-12-31-13-15-37)35-36-25(22)20-8-5-9-21(16-20)27(28,29)30/h2-11,16-18,31H,12-15H2,1H3,(H,32,33,34)/t18-/m0/s1
InChIKeyGUJHNVVLTAXWRX-SFHVURJKSA-N
MW505.55 g/mol
LogP5.20
Rot. Bonds6

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

N-[(1S)-1-phenylethyl]-4-[6-piperazin-1-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine (PubChem CID 10118096) has the molecular formula C27H26F3N7 and a molecular weight of 505.55 g/mol. Its IUPAC name is N-[(1S)-1-phenylethyl]-4-[6-piperazin-1-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-phenylethyl]-4-[6-piperazin-1-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
PubChem CID10118096
Molecular FormulaC27H26F3N7
Molecular Weight505.55 g/mol
Exact Mass505.22
IUPAC NameN-[(1S)-1-phenylethyl]-4-[6-piperazin-1-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
SMILESC[C@H](Nc1nccc(-c2cc(N3CCNCC3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C27H26F3N7/c1-18(19-6-3-2-4-7-19)33-26-32-11-10-23(34-26)22-17-24(37-14-12-31-13-15-37)35-36-25(22)20-8-5-9-21(16-20)27(28,29)30/h2-11,16-18,31H,12-15H2,1H3,(H,32,33,34)/t18-/m0/s1
InChIKeyGUJHNVVLTAXWRX-SFHVURJKSA-N
XLogP5.20
TPSA78.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.55
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-phenylethyl]-4-[6-piperazin-1-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine?
The IUPAC name of N-[(1S)-1-phenylethyl]-4-[6-piperazin-1-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine (CID 10118096) is N-[(1S)-1-phenylethyl]-4-[6-piperazin-1-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[(1S)-1-phenylethyl]-4-[6-piperazin-1-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine?
The canonical SMILES for N-[(1S)-1-phenylethyl]-4-[6-piperazin-1-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine is C[C@H](Nc1nccc(-c2cc(N3CCNCC3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.
What is the InChIKey of N-[(1S)-1-phenylethyl]-4-[6-piperazin-1-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine?
The InChIKey is GUJHNVVLTAXWRX-SFHVURJKSA-N. The full InChI is InChI=1S/C27H26F3N7/c1-18(19-6-3-2-4-7-19)33-26-32-11-10-23(34-26)22-17-24(37-14-12-31-13-15-37)35-36-25(22)20-8-5-9-21(16-20)27(28,29)30/h2-11,16-18,31H,12-15H2,1H3,(H,32,33,34)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-phenylethyl]-4-[6-piperazin-1-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine?
N-[(1S)-1-phenylethyl]-4-[6-piperazin-1-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine has a molecular weight of 505.55 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-phenylethyl]-4-[6-piperazin-1-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 10118096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).