5-bromo-4-N-(5-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

C31H42BrN10O2P — CID 155239960

About 5-bromo-4-N-(5-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

5-bromo-4-N-(5-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (PubChem CID 155239960) has the molecular formula C31H42BrN10O2P and a molecular weight of 697.62 g/mol. Its IUPAC name is 5-bromo-4-N-(5-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]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-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
• PubChem CID: 155239960
• Molecular Formula: C31H42BrN10O2P
• Molecular Weight: 697.62 g/mol
• Exact Mass: 696.24
• IUPAC Name: 5-bromo-4-N-(5-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4ncnn4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C31H42BrN10O2P/c1-6-21-17-25(27(44-3)18-26(21)41-11-9-22(10-12-41)40-15-13-39(2)14-16-40)37-31-33-19-23(32)29(38-31)36-24-7-8-28-34-20-35-42(28)30(24)45(4,5)43/h7-8,17-20,22H,6,9-16H2,1-5H3,(H2,33,36,37,38)
• InChIKey: MFVAMSGGJFGUFR-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 116.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.62
LogP ≤ 5	4.80
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-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]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-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (CID 155239960) is 5-bromo-4-N-(5-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]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-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]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-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is CCc1cc(Nc2ncc(Br)c(Nc3ccc4ncnn4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.

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

The InChIKey is MFVAMSGGJFGUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42BrN10O2P/c1-6-21-17-25(27(44-3)18-26(21)41-11-9-22(10-12-41)40-15-13-39(2)14-16-40)37-31-33-19-23(32)29(38-31)36-24-7-8-28-34-20-35-42(28)30(24)45(4,5)43/h7-8,17-20,22H,6,9-16H2,1-5H3,(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-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

5-bromo-4-N-(5-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 697.62 g/mol, XLogP of 4.80, 9 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-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155239960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).