2-N-[4-(4,4-difluoropiperidin-1-yl)-3-fluorophenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine

C25H34F4N6 — CID 68665943

About 2-N-[4-(4,4-difluoropiperidin-1-yl)-3-fluorophenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine

2-N-[4-(4,4-difluoropiperidin-1-yl)-3-fluorophenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine (PubChem CID 68665943) has the molecular formula C25H34F4N6 and a molecular weight of 494.58 g/mol. Its IUPAC name is 2-N-[4-(4,4-difluoropiperidin-1-yl)-3-fluorophenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[4-(4,4-difluoropiperidin-1-yl)-3-fluorophenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
• PubChem CID: 68665943
• Molecular Formula: C25H34F4N6
• Molecular Weight: 494.58 g/mol
• Exact Mass: 494.28
• IUPAC Name: 2-N-[4-(4,4-difluoropiperidin-1-yl)-3-fluorophenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
• SMILES: CN1C(C)(C)CC(Nc2nc(Nc3ccc(N4CCC(F)(F)CC4)c(F)c3)ncc2F)CC1(C)C
• InChI: InChI=1S/C25H34F4N6/c1-23(2)13-17(14-24(3,4)34(23)5)31-21-19(27)15-30-22(33-21)32-16-6-7-20(18(26)12-16)35-10-8-25(28,29)9-11-35/h6-7,12,15,17H,8-11,13-14H2,1-5H3,(H2,30,31,32,33)
• InChIKey: XFDOFTUQYWZTLZ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 56.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.58
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-N-[4-(4,4-difluoropiperidin-1-yl)-3-fluorophenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine (CID 68665943) is 2-N-[4-(4,4-difluoropiperidin-1-yl)-3-fluorophenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine.

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

The canonical SMILES for 2-N-[4-(4,4-difluoropiperidin-1-yl)-3-fluorophenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine is CN1C(C)(C)CC(Nc2nc(Nc3ccc(N4CCC(F)(F)CC4)c(F)c3)ncc2F)CC1(C)C.

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

The InChIKey is XFDOFTUQYWZTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F4N6/c1-23(2)13-17(14-24(3,4)34(23)5)31-21-19(27)15-30-22(33-21)32-16-6-7-20(18(26)12-16)35-10-8-25(28,29)9-11-35/h6-7,12,15,17H,8-11,13-14H2,1-5H3,(H2,30,31,32,33).

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

2-N-[4-(4,4-difluoropiperidin-1-yl)-3-fluorophenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine has a molecular weight of 494.58 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-(4,4-difluoropiperidin-1-yl)-3-fluorophenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 68665943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).