4-N-(6-bromoquinolin-3-yl)-2-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine

C27H29BrN6O3 — CID 176734416

About 4-N-(6-bromoquinolin-3-yl)-2-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine

4-N-(6-bromoquinolin-3-yl)-2-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 176734416) has the molecular formula C27H29BrN6O3 and a molecular weight of 565.47 g/mol. Its IUPAC name is 4-N-(6-bromoquinolin-3-yl)-2-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(6-bromoquinolin-3-yl)-2-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 176734416
• Molecular Formula: C27H29BrN6O3
• Molecular Weight: 565.47 g/mol
• Exact Mass: 564.15
• IUPAC Name: 4-N-(6-bromoquinolin-3-yl)-2-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(Nc2nccc(Nc3cnc4ccc(Br)cc4c3)n2)ccc1OCCCN1CCOCC1
• InChI: InChI=1S/C27H29BrN6O3/c1-35-25-17-21(4-6-24(25)37-12-2-9-34-10-13-36-14-11-34)32-27-29-8-7-26(33-27)31-22-16-19-15-20(28)3-5-23(19)30-18-22/h3-8,15-18H,2,9-14H2,1H3,(H2,29,31,32,33)
• InChIKey: JLBTXSYFCIMPCF-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 93.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.47
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-(6-bromoquinolin-3-yl)-2-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(6-bromoquinolin-3-yl)-2-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine (CID 176734416) is 4-N-(6-bromoquinolin-3-yl)-2-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(6-bromoquinolin-3-yl)-2-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(6-bromoquinolin-3-yl)-2-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine is COc1cc(Nc2nccc(Nc3cnc4ccc(Br)cc4c3)n2)ccc1OCCCN1CCOCC1.

What is the InChIKey of 4-N-(6-bromoquinolin-3-yl)-2-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine?

The InChIKey is JLBTXSYFCIMPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN6O3/c1-35-25-17-21(4-6-24(25)37-12-2-9-34-10-13-36-14-11-34)32-27-29-8-7-26(33-27)31-22-16-19-15-20(28)3-5-23(19)30-18-22/h3-8,15-18H,2,9-14H2,1H3,(H2,29,31,32,33).

What are the key properties of 4-N-(6-bromoquinolin-3-yl)-2-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine?

4-N-(6-bromoquinolin-3-yl)-2-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 565.47 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(6-bromoquinolin-3-yl)-2-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 176734416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).