N-[6-[[2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrimidin-4-yl]acetamide

C31H35F3N6O3 — CID 160644140

About N-[6-[[2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrimidin-4-yl]acetamide

N-[6-[[2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrimidin-4-yl]acetamide (PubChem CID 160644140) has the molecular formula C31H35F3N6O3 and a molecular weight of 596.65 g/mol. Its IUPAC name is N-[6-[[2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrimidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[6-[[2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrimidin-4-yl]acetamide
• PubChem CID: 160644140
• Molecular Formula: C31H35F3N6O3
• Molecular Weight: 596.65 g/mol
• Exact Mass: 596.27
• IUPAC Name: N-[6-[[2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrimidin-4-yl]acetamide
• SMILES: CCN1CCN(Cc2ccc(CC(=O)N3CCc4ccc(Oc5cc(NC(C)=O)ncn5)cc4C3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C31H35F3N6O3/c1-3-38-10-12-39(13-11-38)18-24-5-4-22(14-27(24)31(32,33)34)15-30(42)40-9-8-23-6-7-26(16-25(23)19-40)43-29-17-28(35-20-36-29)37-21(2)41/h4-7,14,16-17,20H,3,8-13,15,18-19H2,1-2H3,(H,35,36,37,41)
• InChIKey: RJOFMGKCFVRJSL-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.65
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrimidin-4-yl]acetamide?

The IUPAC name of N-[6-[[2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrimidin-4-yl]acetamide (CID 160644140) is N-[6-[[2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrimidin-4-yl]acetamide.

What is the SMILES notation for N-[6-[[2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrimidin-4-yl]acetamide?

The canonical SMILES for N-[6-[[2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrimidin-4-yl]acetamide is CCN1CCN(Cc2ccc(CC(=O)N3CCc4ccc(Oc5cc(NC(C)=O)ncn5)cc4C3)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[6-[[2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrimidin-4-yl]acetamide?

The InChIKey is RJOFMGKCFVRJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N6O3/c1-3-38-10-12-39(13-11-38)18-24-5-4-22(14-27(24)31(32,33)34)15-30(42)40-9-8-23-6-7-26(16-25(23)19-40)43-29-17-28(35-20-36-29)37-21(2)41/h4-7,14,16-17,20H,3,8-13,15,18-19H2,1-2H3,(H,35,36,37,41).

What are the key properties of N-[6-[[2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrimidin-4-yl]acetamide?

N-[6-[[2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrimidin-4-yl]acetamide has a molecular weight of 596.65 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 160644140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).