2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C34H43F3N9O2P — CID 155426971

About 2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 155426971) has the molecular formula C34H43F3N9O2P and a molecular weight of 697.75 g/mol. Its IUPAC name is 2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
• PubChem CID: 155426971
• Molecular Formula: C34H43F3N9O2P
• Molecular Weight: 697.75 g/mol
• Exact Mass: 697.32
• IUPAC Name: 2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
• SMILES: CCc1cc(Nc2ncc(C(F)(F)F)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CC(N(C)C)C2)CC1
• InChI: InChI=1S/C34H43F3N9O2P/c1-7-21-16-27(29(48-4)17-28(21)45-14-10-22(11-15-45)46-19-23(20-46)44(2)3)42-33-40-18-24(34(35,36)37)32(43-33)41-26-9-8-25-30(39-13-12-38-25)31(26)49(5,6)47/h8-9,12-13,16-18,22-23H,7,10-11,14-15,19-20H2,1-6H3,(H2,40,41,42,43)
• InChIKey: XLCUIHVQDBWQHU-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 111.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.75
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 155426971) is 2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is CCc1cc(Nc2ncc(C(F)(F)F)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CC(N(C)C)C2)CC1.

What is the InChIKey of 2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The InChIKey is XLCUIHVQDBWQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F3N9O2P/c1-7-21-16-27(29(48-4)17-28(21)45-14-10-22(11-15-45)46-19-23(20-46)44(2)3)42-33-40-18-24(34(35,36)37)32(43-33)41-26-9-8-25-30(39-13-12-38-25)31(26)49(5,6)47/h8-9,12-13,16-18,22-23H,7,10-11,14-15,19-20H2,1-6H3,(H2,40,41,42,43).

What are the key properties of 2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 697.75 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 155426971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).