5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine

C₃₀H₃₉BrN₉O₃P — CID 155427020

About 5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine

5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 155427020) has the molecular formula C₃₀H₃₉BrN₉O₃P and a molecular weight of 684.58 g/mol. Its IUPAC name is 5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 155427020
• Molecular Formula: C₃₀H₃₉BrN₉O₃P
• Molecular Weight: 684.58 g/mol
• Exact Mass: 683.21
• IUPAC Name: 5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccn4ncnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCOCC2)CC1
• InChI: InChI=1S/C30H39BrN9O3P/c1-5-20-16-24(26(42-2)17-25(20)39-9-6-21(7-10-39)38-12-14-43-15-13-38)36-30-32-18-22(31)28(37-30)35-23-8-11-40-29(33-19-34-40)27(23)44(3,4)41/h8,11,16-19,21H,5-7,9-10,12-15H2,1-4H3,(H2,32,35,36,37)
• InChIKey: ZLNDQNMJQAFLDQ-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 122.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.58
LogP ≤ 5	4.89
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-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 155427020) is 5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine is CCc1cc(Nc2ncc(Br)c(Nc3ccn4ncnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCOCC2)CC1.

What is the InChIKey of 5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is ZLNDQNMJQAFLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39BrN9O3P/c1-5-20-16-24(26(42-2)17-25(20)39-9-6-21(7-10-39)38-12-14-43-15-13-38)36-30-32-18-22(31)28(37-30)35-23-8-11-40-29(33-19-34-40)27(23)44(3,4)41/h8,11,16-19,21H,5-7,9-10,12-15H2,1-4H3,(H2,32,35,36,37).

What are the key properties of 5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?

5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 684.58 g/mol, XLogP of 4.89, 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-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155427020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155427020 — identifiers, structure, computed properties (public domain)

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