N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyridin-3-ylethynyl)pyrimidin-4-amine

C24H16ClFN4O — CID 11502887

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyridin-3-ylethynyl)pyrimidin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncncc3C#Cc3cccnc3)cc2Cl)c1
InChIInChI=1S/C24H16ClFN4O/c25-22-12-21(8-9-23(22)31-15-18-3-1-5-20(26)11-18)30-24-19(14-28-16-29-24)7-6-17-4-2-10-27-13-17/h1-5,8-14,16H,15H2,(H,28,29,30)
InChIKeyDRTZXIIFBAIOBW-UHFFFAOYSA-N
MW430.87 g/mol
LogP5.39
Rot. Bonds5

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyridin-3-ylethynyl)pyrimidin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyridin-3-ylethynyl)pyrimidin-4-amine (PubChem CID 11502887) has the molecular formula C24H16ClFN4O and a molecular weight of 430.87 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyridin-3-ylethynyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyridin-3-ylethynyl)pyrimidin-4-amine
PubChem CID11502887
Molecular FormulaC24H16ClFN4O
Molecular Weight430.87 g/mol
Exact Mass430.10
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyridin-3-ylethynyl)pyrimidin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncncc3C#Cc3cccnc3)cc2Cl)c1
InChIInChI=1S/C24H16ClFN4O/c25-22-12-21(8-9-23(22)31-15-18-3-1-5-20(26)11-18)30-24-19(14-28-16-29-24)7-6-17-4-2-10-27-13-17/h1-5,8-14,16H,15H2,(H,28,29,30)
InChIKeyDRTZXIIFBAIOBW-UHFFFAOYSA-N
XLogP5.39
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.87
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyridin-3-ylethynyl)pyrimidin-4-amine 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 N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyridin-3-ylethynyl)pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyridin-3-ylethynyl)pyrimidin-4-amine (CID 11502887) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyridin-3-ylethynyl)pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyridin-3-ylethynyl)pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyridin-3-ylethynyl)pyrimidin-4-amine is Fc1cccc(COc2ccc(Nc3ncncc3C#Cc3cccnc3)cc2Cl)c1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyridin-3-ylethynyl)pyrimidin-4-amine?
The InChIKey is DRTZXIIFBAIOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN4O/c25-22-12-21(8-9-23(22)31-15-18-3-1-5-20(26)11-18)30-24-19(14-28-16-29-24)7-6-17-4-2-10-27-13-17/h1-5,8-14,16H,15H2,(H,28,29,30).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyridin-3-ylethynyl)pyrimidin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyridin-3-ylethynyl)pyrimidin-4-amine has a molecular weight of 430.87 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyridin-3-ylethynyl)pyrimidin-4-amine is sourced from PubChem (CID 11502887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).