2-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine

C28H32N6O2 — CID 54587364

IUPAC2-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)ccc1OCCCN1CCCCC1
InChIInChI=1S/C28H32N6O2/c1-35-26-19-22(10-11-25(26)36-17-7-16-34-14-5-2-6-15-34)32-28-29-13-12-27(33-28)31-23-18-21-8-3-4-9-24(21)30-20-23/h3-4,8-13,18-20H,2,5-7,14-17H2,1H3,(H2,29,31,32,33)
InChIKeyNCGBXQYGYYRLOV-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.78
Rot. Bonds10

About 2-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine

2-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine (PubChem CID 54587364) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine
PubChem CID54587364
Molecular FormulaC28H32N6O2
Molecular Weight484.60 g/mol
Exact Mass484.26
IUPAC Name2-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)ccc1OCCCN1CCCCC1
InChIInChI=1S/C28H32N6O2/c1-35-26-19-22(10-11-25(26)36-17-7-16-34-14-5-2-6-15-34)32-28-29-13-12-27(33-28)31-23-18-21-8-3-4-9-24(21)30-20-23/h3-4,8-13,18-20H,2,5-7,14-17H2,1H3,(H2,29,31,32,33)
InChIKeyNCGBXQYGYYRLOV-UHFFFAOYSA-N
XLogP5.78
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine (CID 54587364) is 2-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine is COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)ccc1OCCCN1CCCCC1.
What is the InChIKey of 2-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
The InChIKey is NCGBXQYGYYRLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-35-26-19-22(10-11-25(26)36-17-7-16-34-14-5-2-6-15-34)32-28-29-13-12-27(33-28)31-23-18-21-8-3-4-9-24(21)30-20-23/h3-4,8-13,18-20H,2,5-7,14-17H2,1H3,(H2,29,31,32,33).
What are the key properties of 2-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
2-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine has a molecular weight of 484.60 g/mol, XLogP of 5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 54587364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).