5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)-(quinolin-2-ylmethyl)amino]pyrimidin-2-yl]amino]-2-methylbenzonitrile

C32H36FN7 — CID 68665534

About 5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)-(quinolin-2-ylmethyl)amino]pyrimidin-2-yl]amino]-2-methylbenzonitrile

5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)-(quinolin-2-ylmethyl)amino]pyrimidin-2-yl]amino]-2-methylbenzonitrile (PubChem CID 68665534) has the molecular formula C32H36FN7 and a molecular weight of 537.69 g/mol. Its IUPAC name is 5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)-(quinolin-2-ylmethyl)amino]pyrimidin-2-yl]amino]-2-methylbenzonitrile.

Molecular Properties

• Compound Name: 5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)-(quinolin-2-ylmethyl)amino]pyrimidin-2-yl]amino]-2-methylbenzonitrile
• PubChem CID: 68665534
• Molecular Formula: C32H36FN7
• Molecular Weight: 537.69 g/mol
• Exact Mass: 537.30
• IUPAC Name: 5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)-(quinolin-2-ylmethyl)amino]pyrimidin-2-yl]amino]-2-methylbenzonitrile
• SMILES: Cc1ccc(Nc2ncc(F)c(N(Cc3ccc4ccccc4n3)C3CC(C)(C)N(C)C(C)(C)C3)n2)cc1C#N
• InChI: InChI=1S/C32H36FN7/c1-21-11-13-24(15-23(21)18-34)37-30-35-19-27(33)29(38-30)40(26-16-31(2,3)39(6)32(4,5)17-26)20-25-14-12-22-9-7-8-10-28(22)36-25/h7-15,19,26H,16-17,20H2,1-6H3,(H,35,37,38)
• InChIKey: HJZQLWDYCNBTJT-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 80.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.69
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)-(quinolin-2-ylmethyl)amino]pyrimidin-2-yl]amino]-2-methylbenzonitrile?

The IUPAC name of 5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)-(quinolin-2-ylmethyl)amino]pyrimidin-2-yl]amino]-2-methylbenzonitrile (CID 68665534) is 5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)-(quinolin-2-ylmethyl)amino]pyrimidin-2-yl]amino]-2-methylbenzonitrile.

What is the SMILES notation for 5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)-(quinolin-2-ylmethyl)amino]pyrimidin-2-yl]amino]-2-methylbenzonitrile?

The canonical SMILES for 5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)-(quinolin-2-ylmethyl)amino]pyrimidin-2-yl]amino]-2-methylbenzonitrile is Cc1ccc(Nc2ncc(F)c(N(Cc3ccc4ccccc4n3)C3CC(C)(C)N(C)C(C)(C)C3)n2)cc1C#N.

What is the InChIKey of 5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)-(quinolin-2-ylmethyl)amino]pyrimidin-2-yl]amino]-2-methylbenzonitrile?

The InChIKey is HJZQLWDYCNBTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN7/c1-21-11-13-24(15-23(21)18-34)37-30-35-19-27(33)29(38-30)40(26-16-31(2,3)39(6)32(4,5)17-26)20-25-14-12-22-9-7-8-10-28(22)36-25/h7-15,19,26H,16-17,20H2,1-6H3,(H,35,37,38).

What are the key properties of 5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)-(quinolin-2-ylmethyl)amino]pyrimidin-2-yl]amino]-2-methylbenzonitrile?

5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)-(quinolin-2-ylmethyl)amino]pyrimidin-2-yl]amino]-2-methylbenzonitrile has a molecular weight of 537.69 g/mol, XLogP of 6.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)-(quinolin-2-ylmethyl)amino]pyrimidin-2-yl]amino]-2-methylbenzonitrile is sourced from PubChem (CID 68665534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).