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

C32H43BrN7O4P — CID 155431147

About 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(4-dimethylphosphoryl-1,3-benzodioxol-5-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-(4-dimethylphosphoryl-1,3-benzodioxol-5-yl)pyrimidine-2,4-diamine (PubChem CID 155431147) has the molecular formula C32H43BrN7O4P and a molecular weight of 700.62 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-(4-dimethylphosphoryl-1,3-benzodioxol-5-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-(4-dimethylphosphoryl-1,3-benzodioxol-5-yl)pyrimidine-2,4-diamine
• PubChem CID: 155431147
• Molecular Formula: C32H43BrN7O4P
• Molecular Weight: 700.62 g/mol
• Exact Mass: 699.23
• IUPAC Name: 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(4-dimethylphosphoryl-1,3-benzodioxol-5-yl)pyrimidine-2,4-diamine
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4c(c3P(C)(C)=O)OCO4)n2)c(OC)cc1N1CCC(N2CC(N(C)C)C2)CC1
• InChI: InChI=1S/C32H43BrN7O4P/c1-7-20-14-25(28(42-4)15-26(20)39-12-10-21(11-13-39)40-17-22(18-40)38(2)3)36-32-34-16-23(33)31(37-32)35-24-8-9-27-29(44-19-43-27)30(24)45(5,6)41/h8-9,14-16,21-22H,7,10-13,17-19H2,1-6H3,(H2,34,35,36,37)
• InChIKey: SOHDCELDUOPRKU-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 104.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	700.62
LogP ≤ 5	5.49
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-(4-dimethylphosphoryl-1,3-benzodioxol-5-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-(4-dimethylphosphoryl-1,3-benzodioxol-5-yl)pyrimidine-2,4-diamine (CID 155431147) is 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-4-N-(4-dimethylphosphoryl-1,3-benzodioxol-5-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-(4-dimethylphosphoryl-1,3-benzodioxol-5-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-(4-dimethylphosphoryl-1,3-benzodioxol-5-yl)pyrimidine-2,4-diamine is CCc1cc(Nc2ncc(Br)c(Nc3ccc4c(c3P(C)(C)=O)OCO4)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-(4-dimethylphosphoryl-1,3-benzodioxol-5-yl)pyrimidine-2,4-diamine?

The InChIKey is SOHDCELDUOPRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43BrN7O4P/c1-7-20-14-25(28(42-4)15-26(20)39-12-10-21(11-13-39)40-17-22(18-40)38(2)3)36-32-34-16-23(33)31(37-32)35-24-8-9-27-29(44-19-43-27)30(24)45(5,6)41/h8-9,14-16,21-22H,7,10-13,17-19H2,1-6H3,(H2,34,35,36,37).

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-(4-dimethylphosphoryl-1,3-benzodioxol-5-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-(4-dimethylphosphoryl-1,3-benzodioxol-5-yl)pyrimidine-2,4-diamine has a molecular weight of 700.62 g/mol, XLogP of 5.49, 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-(4-dimethylphosphoryl-1,3-benzodioxol-5-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 155431147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).