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

C33H37FN6 — CID 68665255

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

5-[[5-fluoro-4-[naphthalen-2-ylmethyl-(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzonitrile (PubChem CID 68665255) has the molecular formula C33H37FN6 and a molecular weight of 536.70 g/mol. Its IUPAC name is 5-[[5-fluoro-4-[naphthalen-2-ylmethyl-(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzonitrile.

Molecular Properties

• Compound Name: 5-[[5-fluoro-4-[naphthalen-2-ylmethyl-(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzonitrile
• PubChem CID: 68665255
• Molecular Formula: C33H37FN6
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.31
• IUPAC Name: 5-[[5-fluoro-4-[naphthalen-2-ylmethyl-(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzonitrile
• SMILES: Cc1ccc(Nc2ncc(F)c(N(Cc3ccc4ccccc4c3)C3CC(C)(C)N(C)C(C)(C)C3)n2)cc1C#N
• InChI: InChI=1S/C33H37FN6/c1-22-11-14-27(16-26(22)19-35)37-31-36-20-29(34)30(38-31)40(28-17-32(2,3)39(6)33(4,5)18-28)21-23-12-13-24-9-7-8-10-25(24)15-23/h7-16,20,28H,17-18,21H2,1-6H3,(H,36,37,38)
• InChIKey: MGFRPZCZWFKUTB-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 68.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.70
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[[5-fluoro-4-[naphthalen-2-ylmethyl-(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzonitrile (CID 68665255) is 5-[[5-fluoro-4-[naphthalen-2-ylmethyl-(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzonitrile.

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

The canonical SMILES for 5-[[5-fluoro-4-[naphthalen-2-ylmethyl-(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzonitrile is Cc1ccc(Nc2ncc(F)c(N(Cc3ccc4ccccc4c3)C3CC(C)(C)N(C)C(C)(C)C3)n2)cc1C#N.

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

The InChIKey is MGFRPZCZWFKUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN6/c1-22-11-14-27(16-26(22)19-35)37-31-36-20-29(34)30(38-31)40(28-17-32(2,3)39(6)33(4,5)18-28)21-23-12-13-24-9-7-8-10-25(24)15-23/h7-16,20,28H,17-18,21H2,1-6H3,(H,36,37,38).

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

5-[[5-fluoro-4-[naphthalen-2-ylmethyl-(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzonitrile has a molecular weight of 536.70 g/mol, XLogP of 7.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-fluoro-4-[naphthalen-2-ylmethyl-(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzonitrile is sourced from PubChem (CID 68665255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).