2-N-[3,5-difluoro-4-[1-(2-phenylmethoxyethyl)piperidin-4-yl]oxyphenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine

C34H45F3N6O2 — CID 68668905

About 2-N-[3,5-difluoro-4-[1-(2-phenylmethoxyethyl)piperidin-4-yl]oxyphenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine

2-N-[3,5-difluoro-4-[1-(2-phenylmethoxyethyl)piperidin-4-yl]oxyphenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine (PubChem CID 68668905) has the molecular formula C34H45F3N6O2 and a molecular weight of 626.77 g/mol. Its IUPAC name is 2-N-[3,5-difluoro-4-[1-(2-phenylmethoxyethyl)piperidin-4-yl]oxyphenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[3,5-difluoro-4-[1-(2-phenylmethoxyethyl)piperidin-4-yl]oxyphenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
• PubChem CID: 68668905
• Molecular Formula: C34H45F3N6O2
• Molecular Weight: 626.77 g/mol
• Exact Mass: 626.36
• IUPAC Name: 2-N-[3,5-difluoro-4-[1-(2-phenylmethoxyethyl)piperidin-4-yl]oxyphenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
• SMILES: CN1C(C)(C)CC(Nc2nc(Nc3cc(F)c(OC4CCN(CCOCc5ccccc5)CC4)c(F)c3)ncc2F)CC1(C)C
• InChI: InChI=1S/C34H45F3N6O2/c1-33(2)19-25(20-34(3,4)42(33)5)39-31-29(37)21-38-32(41-31)40-24-17-27(35)30(28(36)18-24)45-26-11-13-43(14-12-26)15-16-44-22-23-9-7-6-8-10-23/h6-10,17-18,21,25-26H,11-16,19-20,22H2,1-5H3,(H2,38,39,40,41)
• InChIKey: FBRPENHXGMIIFY-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 74.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.77
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-N-[3,5-difluoro-4-[1-(2-phenylmethoxyethyl)piperidin-4-yl]oxyphenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine (CID 68668905) is 2-N-[3,5-difluoro-4-[1-(2-phenylmethoxyethyl)piperidin-4-yl]oxyphenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine.

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

The canonical SMILES for 2-N-[3,5-difluoro-4-[1-(2-phenylmethoxyethyl)piperidin-4-yl]oxyphenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine is CN1C(C)(C)CC(Nc2nc(Nc3cc(F)c(OC4CCN(CCOCc5ccccc5)CC4)c(F)c3)ncc2F)CC1(C)C.

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

The InChIKey is FBRPENHXGMIIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45F3N6O2/c1-33(2)19-25(20-34(3,4)42(33)5)39-31-29(37)21-38-32(41-31)40-24-17-27(35)30(28(36)18-24)45-26-11-13-43(14-12-26)15-16-44-22-23-9-7-6-8-10-23/h6-10,17-18,21,25-26H,11-16,19-20,22H2,1-5H3,(H2,38,39,40,41).

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

2-N-[3,5-difluoro-4-[1-(2-phenylmethoxyethyl)piperidin-4-yl]oxyphenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine has a molecular weight of 626.77 g/mol, XLogP of 6.76, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[3,5-difluoro-4-[1-(2-phenylmethoxyethyl)piperidin-4-yl]oxyphenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 68668905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).