N,N,N'-trimethyl-N'-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]ethane-1,2-diamine

C28H30F3N7 — CID 10164994

About N,N,N'-trimethyl-N'-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]ethane-1,2-diamine

N,N,N'-trimethyl-N'-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]ethane-1,2-diamine (PubChem CID 10164994) has the molecular formula C28H30F3N7 and a molecular weight of 521.59 g/mol. Its IUPAC name is N,N,N'-trimethyl-N'-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N,N,N'-trimethyl-N'-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]ethane-1,2-diamine
• PubChem CID: 10164994
• Molecular Formula: C28H30F3N7
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.25
• IUPAC Name: N,N,N'-trimethyl-N'-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]ethane-1,2-diamine
• SMILES: C[C@H](Nc1nccc(-c2cc(N(C)CCN(C)C)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
• InChI: InChI=1S/C28H30F3N7/c1-19(20-9-6-5-7-10-20)33-27-32-14-13-24(34-27)23-18-25(38(4)16-15-37(2)3)35-36-26(23)21-11-8-12-22(17-21)28(29,30)31/h5-14,17-19H,15-16H2,1-4H3,(H,32,33,34)/t19-/m0/s1
• InChIKey: MEMWBKJNZJSCOG-IBGZPJMESA-N
• XLogP: 5.79
• TPSA: 70.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N,N,N'-trimethyl-N'-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]ethane-1,2-diamine?

The IUPAC name of N,N,N'-trimethyl-N'-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]ethane-1,2-diamine (CID 10164994) is N,N,N'-trimethyl-N'-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]ethane-1,2-diamine.

What is the SMILES notation for N,N,N'-trimethyl-N'-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]ethane-1,2-diamine?

The canonical SMILES for N,N,N'-trimethyl-N'-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]ethane-1,2-diamine is C[C@H](Nc1nccc(-c2cc(N(C)CCN(C)C)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.

What is the InChIKey of N,N,N'-trimethyl-N'-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]ethane-1,2-diamine?

The InChIKey is MEMWBKJNZJSCOG-IBGZPJMESA-N. The full InChI is InChI=1S/C28H30F3N7/c1-19(20-9-6-5-7-10-20)33-27-32-14-13-24(34-27)23-18-25(38(4)16-15-37(2)3)35-36-26(23)21-11-8-12-22(17-21)28(29,30)31/h5-14,17-19H,15-16H2,1-4H3,(H,32,33,34)/t19-/m0/s1.

What are the key properties of N,N,N'-trimethyl-N'-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]ethane-1,2-diamine?

N,N,N'-trimethyl-N'-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]ethane-1,2-diamine has a molecular weight of 521.59 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,N'-trimethyl-N'-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]ethane-1,2-diamine is sourced from PubChem (CID 10164994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).