4-N-benzyl-5-fluoro-2-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine

C32H40F4N6O — CID 68664484

About 4-N-benzyl-5-fluoro-2-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine

4-N-benzyl-5-fluoro-2-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine (PubChem CID 68664484) has the molecular formula C32H40F4N6O and a molecular weight of 600.71 g/mol. Its IUPAC name is 4-N-benzyl-5-fluoro-2-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-benzyl-5-fluoro-2-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
• PubChem CID: 68664484
• Molecular Formula: C32H40F4N6O
• Molecular Weight: 600.71 g/mol
• Exact Mass: 600.32
• IUPAC Name: 4-N-benzyl-5-fluoro-2-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
• SMILES: CN1C(C)(C)CC(N(Cc2ccccc2)c2nc(Nc3ccc(N4CCOCC4)c(C(F)(F)F)c3)ncc2F)CC1(C)C
• InChI: InChI=1S/C32H40F4N6O/c1-30(2)18-24(19-31(3,4)40(30)5)42(21-22-9-7-6-8-10-22)28-26(33)20-37-29(39-28)38-23-11-12-27(25(17-23)32(34,35)36)41-13-15-43-16-14-41/h6-12,17,20,24H,13-16,18-19,21H2,1-5H3,(H,37,38,39)
• InChIKey: VNIXHDLPMKRXSR-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 56.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.71
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-5-fluoro-2-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?

The IUPAC name of 4-N-benzyl-5-fluoro-2-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine (CID 68664484) is 4-N-benzyl-5-fluoro-2-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-benzyl-5-fluoro-2-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-benzyl-5-fluoro-2-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine is CN1C(C)(C)CC(N(Cc2ccccc2)c2nc(Nc3ccc(N4CCOCC4)c(C(F)(F)F)c3)ncc2F)CC1(C)C.

What is the InChIKey of 4-N-benzyl-5-fluoro-2-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?

The InChIKey is VNIXHDLPMKRXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F4N6O/c1-30(2)18-24(19-31(3,4)40(30)5)42(21-22-9-7-6-8-10-22)28-26(33)20-37-29(39-28)38-23-11-12-27(25(17-23)32(34,35)36)41-13-15-43-16-14-41/h6-12,17,20,24H,13-16,18-19,21H2,1-5H3,(H,37,38,39).

What are the key properties of 4-N-benzyl-5-fluoro-2-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?

4-N-benzyl-5-fluoro-2-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine has a molecular weight of 600.71 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-benzyl-5-fluoro-2-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 68664484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).