5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine

C33H45BrN7O4P — CID 155431508

About 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine

5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine (PubChem CID 155431508) has the molecular formula C33H45BrN7O4P and a molecular weight of 714.65 g/mol. Its IUPAC name is 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
• PubChem CID: 155431508
• Molecular Formula: C33H45BrN7O4P
• Molecular Weight: 714.65 g/mol
• Exact Mass: 713.25
• IUPAC Name: 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4c(c3P(C)(C)=O)OCCO4)n2)c(OC)cc1N1CCC(N2CC(N(C)C)C2)CC1
• InChI: InChI=1S/C33H45BrN7O4P/c1-7-21-16-26(29(43-4)17-27(21)40-12-10-22(11-13-40)41-19-23(20-41)39(2)3)37-33-35-18-24(34)32(38-33)36-25-8-9-28-30(45-15-14-44-28)31(25)46(5,6)42/h8-9,16-18,22-23H,7,10-15,19-20H2,1-6H3,(H2,35,36,37,38)
• InChIKey: USQUWNWHXKEUFO-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 104.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.65
LogP ≤ 5	5.53
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 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine (CID 155431508) is 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine.

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

The canonical SMILES for 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine is CCc1cc(Nc2ncc(Br)c(Nc3ccc4c(c3P(C)(C)=O)OCCO4)n2)c(OC)cc1N1CCC(N2CC(N(C)C)C2)CC1.

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

The InChIKey is USQUWNWHXKEUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45BrN7O4P/c1-7-21-16-26(29(43-4)17-27(21)40-12-10-22(11-13-40)41-19-23(20-41)39(2)3)37-33-35-18-24(34)32(38-33)36-25-8-9-28-30(45-15-14-44-28)31(25)46(5,6)42/h8-9,16-18,22-23H,7,10-15,19-20H2,1-6H3,(H2,35,36,37,38).

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

5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine has a molecular weight of 714.65 g/mol, XLogP of 5.53, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 155431508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).