5-bromo-4-N-(5-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-N-[4-[4-(3-ethoxyazetidin-1-yl)piperidin-1-yl]-5-ethyl-2-methoxyphenyl]pyrimidine-2,4-diamine

C31H41BrN9O3P — CID 155427087

About 5-bromo-4-N-(5-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-N-[4-[4-(3-ethoxyazetidin-1-yl)piperidin-1-yl]-5-ethyl-2-methoxyphenyl]pyrimidine-2,4-diamine

5-bromo-4-N-(5-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-N-[4-[4-(3-ethoxyazetidin-1-yl)piperidin-1-yl]-5-ethyl-2-methoxyphenyl]pyrimidine-2,4-diamine (PubChem CID 155427087) has the molecular formula C31H41BrN9O3P and a molecular weight of 698.61 g/mol. Its IUPAC name is 5-bromo-4-N-(5-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-N-[4-[4-(3-ethoxyazetidin-1-yl)piperidin-1-yl]-5-ethyl-2-methoxyphenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(5-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-N-[4-[4-(3-ethoxyazetidin-1-yl)piperidin-1-yl]-5-ethyl-2-methoxyphenyl]pyrimidine-2,4-diamine
• PubChem CID: 155427087
• Molecular Formula: C31H41BrN9O3P
• Molecular Weight: 698.61 g/mol
• Exact Mass: 697.23
• IUPAC Name: 5-bromo-4-N-(5-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-N-[4-[4-(3-ethoxyazetidin-1-yl)piperidin-1-yl]-5-ethyl-2-methoxyphenyl]pyrimidine-2,4-diamine
• SMILES: CCOC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6ncnn6c5P(C)(C)=O)n4)cc3CC)CC2)C1
• InChI: InChI=1S/C31H41BrN9O3P/c1-6-20-14-25(27(43-3)15-26(20)39-12-10-21(11-13-39)40-17-22(18-40)44-7-2)37-31-33-16-23(32)29(38-31)36-24-8-9-28-34-19-35-41(28)30(24)45(4,5)42/h8-9,14-16,19,21-22H,6-7,10-13,17-18H2,1-5H3,(H2,33,36,37,38)
• InChIKey: LCYQDTKMLMBXIY-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 122.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.61
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(5-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-N-[4-[4-(3-ethoxyazetidin-1-yl)piperidin-1-yl]-5-ethyl-2-methoxyphenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-(5-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-N-[4-[4-(3-ethoxyazetidin-1-yl)piperidin-1-yl]-5-ethyl-2-methoxyphenyl]pyrimidine-2,4-diamine (CID 155427087) is 5-bromo-4-N-(5-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-N-[4-[4-(3-ethoxyazetidin-1-yl)piperidin-1-yl]-5-ethyl-2-methoxyphenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-4-N-(5-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-N-[4-[4-(3-ethoxyazetidin-1-yl)piperidin-1-yl]-5-ethyl-2-methoxyphenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-4-N-(5-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-N-[4-[4-(3-ethoxyazetidin-1-yl)piperidin-1-yl]-5-ethyl-2-methoxyphenyl]pyrimidine-2,4-diamine is CCOC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6ncnn6c5P(C)(C)=O)n4)cc3CC)CC2)C1.

What is the InChIKey of 5-bromo-4-N-(5-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-N-[4-[4-(3-ethoxyazetidin-1-yl)piperidin-1-yl]-5-ethyl-2-methoxyphenyl]pyrimidine-2,4-diamine?

The InChIKey is LCYQDTKMLMBXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41BrN9O3P/c1-6-20-14-25(27(43-3)15-26(20)39-12-10-21(11-13-39)40-17-22(18-40)44-7-2)37-31-33-16-23(32)29(38-31)36-24-8-9-28-34-19-35-41(28)30(24)45(4,5)42/h8-9,14-16,19,21-22H,6-7,10-13,17-18H2,1-5H3,(H2,33,36,37,38).

What are the key properties of 5-bromo-4-N-(5-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-N-[4-[4-(3-ethoxyazetidin-1-yl)piperidin-1-yl]-5-ethyl-2-methoxyphenyl]pyrimidine-2,4-diamine?

5-bromo-4-N-(5-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-N-[4-[4-(3-ethoxyazetidin-1-yl)piperidin-1-yl]-5-ethyl-2-methoxyphenyl]pyrimidine-2,4-diamine has a molecular weight of 698.61 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-(5-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-N-[4-[4-(3-ethoxyazetidin-1-yl)piperidin-1-yl]-5-ethyl-2-methoxyphenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155427087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).