2-chloro-4-[[5-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-2-yl]amino]-6-methylphenol

C24H27ClFN5O3 — CID 22061090

IUPAC2-chloro-4-[[5-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-2-yl]amino]-6-methylphenol
SMILESCc1cc(Nc2ncc(F)c(Nc3ccc(OCCCN4CCOCC4)cc3)n2)cc(Cl)c1O
InChIInChI=1S/C24H27ClFN5O3/c1-16-13-18(14-20(25)22(16)32)29-24-27-15-21(26)23(30-24)28-17-3-5-19(6-4-17)34-10-2-7-31-8-11-33-12-9-31/h3-6,13-15,32H,2,7-12H2,1H3,(H2,27,28,29,30)
InChIKeyJOXPHORQRGDQIY-UHFFFAOYSA-N
MW487.96 g/mol
LogP4.87
Rot. Bonds9

About 2-chloro-4-[[5-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-2-yl]amino]-6-methylphenol

2-chloro-4-[[5-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-2-yl]amino]-6-methylphenol (PubChem CID 22061090) has the molecular formula C24H27ClFN5O3 and a molecular weight of 487.96 g/mol. Its IUPAC name is 2-chloro-4-[[5-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-2-yl]amino]-6-methylphenol.

Molecular Properties

Compound Name2-chloro-4-[[5-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-2-yl]amino]-6-methylphenol
PubChem CID22061090
Molecular FormulaC24H27ClFN5O3
Molecular Weight487.96 g/mol
Exact Mass487.18
IUPAC Name2-chloro-4-[[5-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-2-yl]amino]-6-methylphenol
SMILESCc1cc(Nc2ncc(F)c(Nc3ccc(OCCCN4CCOCC4)cc3)n2)cc(Cl)c1O
InChIInChI=1S/C24H27ClFN5O3/c1-16-13-18(14-20(25)22(16)32)29-24-27-15-21(26)23(30-24)28-17-3-5-19(6-4-17)34-10-2-7-31-8-11-33-12-9-31/h3-6,13-15,32H,2,7-12H2,1H3,(H2,27,28,29,30)
InChIKeyJOXPHORQRGDQIY-UHFFFAOYSA-N
XLogP4.87
TPSA91.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.96
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-chloro-4-[[5-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-2-yl]amino]-6-methylphenol 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-chloro-4-[[5-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-2-yl]amino]-6-methylphenol?
The IUPAC name of 2-chloro-4-[[5-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-2-yl]amino]-6-methylphenol (CID 22061090) is 2-chloro-4-[[5-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-2-yl]amino]-6-methylphenol.
What is the SMILES notation for 2-chloro-4-[[5-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-2-yl]amino]-6-methylphenol?
The canonical SMILES for 2-chloro-4-[[5-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-2-yl]amino]-6-methylphenol is Cc1cc(Nc2ncc(F)c(Nc3ccc(OCCCN4CCOCC4)cc3)n2)cc(Cl)c1O.
What is the InChIKey of 2-chloro-4-[[5-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-2-yl]amino]-6-methylphenol?
The InChIKey is JOXPHORQRGDQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN5O3/c1-16-13-18(14-20(25)22(16)32)29-24-27-15-21(26)23(30-24)28-17-3-5-19(6-4-17)34-10-2-7-31-8-11-33-12-9-31/h3-6,13-15,32H,2,7-12H2,1H3,(H2,27,28,29,30).
What are the key properties of 2-chloro-4-[[5-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-2-yl]amino]-6-methylphenol?
2-chloro-4-[[5-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-2-yl]amino]-6-methylphenol has a molecular weight of 487.96 g/mol, XLogP of 4.87, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[5-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-2-yl]amino]-6-methylphenol is sourced from PubChem (CID 22061090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).