2-methyl-7-[2-[2-methyl-4-[2-[(1-methylpiperidin-4-yl)amino]acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-3H-isoindol-1-one

C29H31F3N6O3 — CID 134301405

About 2-methyl-7-[2-[2-methyl-4-[2-[(1-methylpiperidin-4-yl)amino]acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-3H-isoindol-1-one

2-methyl-7-[2-[2-methyl-4-[2-[(1-methylpiperidin-4-yl)amino]acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-3H-isoindol-1-one (PubChem CID 134301405) has the molecular formula C29H31F3N6O3 and a molecular weight of 568.60 g/mol. Its IUPAC name is 2-methyl-7-[2-[2-methyl-4-[2-[(1-methylpiperidin-4-yl)amino]acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-methyl-7-[2-[2-methyl-4-[2-[(1-methylpiperidin-4-yl)amino]acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-3H-isoindol-1-one
• PubChem CID: 134301405
• Molecular Formula: C29H31F3N6O3
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.24
• IUPAC Name: 2-methyl-7-[2-[2-methyl-4-[2-[(1-methylpiperidin-4-yl)amino]acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-3H-isoindol-1-one
• SMILES: Cc1cc(C(=O)CNC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1
• InChI: InChI=1S/C29H31F3N6O3/c1-17-13-18(23(39)15-33-20-9-11-37(2)12-10-20)7-8-22(17)35-28-34-14-21(29(30,31)32)26(36-28)41-24-6-4-5-19-16-38(3)27(40)25(19)24/h4-8,13-14,20,33H,9-12,15-16H2,1-3H3,(H,34,35,36)
• InChIKey: NODQVXJZBNUKRB-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.60
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[2-[2-methyl-4-[2-[(1-methylpiperidin-4-yl)amino]acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-3H-isoindol-1-one?

The IUPAC name of 2-methyl-7-[2-[2-methyl-4-[2-[(1-methylpiperidin-4-yl)amino]acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-3H-isoindol-1-one (CID 134301405) is 2-methyl-7-[2-[2-methyl-4-[2-[(1-methylpiperidin-4-yl)amino]acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-3H-isoindol-1-one.

What is the SMILES notation for 2-methyl-7-[2-[2-methyl-4-[2-[(1-methylpiperidin-4-yl)amino]acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-3H-isoindol-1-one?

The canonical SMILES for 2-methyl-7-[2-[2-methyl-4-[2-[(1-methylpiperidin-4-yl)amino]acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-3H-isoindol-1-one is Cc1cc(C(=O)CNC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1.

What is the InChIKey of 2-methyl-7-[2-[2-methyl-4-[2-[(1-methylpiperidin-4-yl)amino]acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-3H-isoindol-1-one?

The InChIKey is NODQVXJZBNUKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O3/c1-17-13-18(23(39)15-33-20-9-11-37(2)12-10-20)7-8-22(17)35-28-34-14-21(29(30,31)32)26(36-28)41-24-6-4-5-19-16-38(3)27(40)25(19)24/h4-8,13-14,20,33H,9-12,15-16H2,1-3H3,(H,34,35,36).

What are the key properties of 2-methyl-7-[2-[2-methyl-4-[2-[(1-methylpiperidin-4-yl)amino]acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-3H-isoindol-1-one?

2-methyl-7-[2-[2-methyl-4-[2-[(1-methylpiperidin-4-yl)amino]acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-3H-isoindol-1-one has a molecular weight of 568.60 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-7-[2-[2-methyl-4-[2-[(1-methylpiperidin-4-yl)amino]acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-3H-isoindol-1-one is sourced from PubChem (CID 134301405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).