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

C23H15ClFN5O — CID 11561058

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyrimidin-2-ylethynyl)pyrimidin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncncc3C#Cc3ncccn3)cc2Cl)c1
InChIInChI=1S/C23H15ClFN5O/c24-20-12-19(6-7-21(20)31-14-16-3-1-4-18(25)11-16)30-23-17(13-26-15-29-23)5-8-22-27-9-2-10-28-22/h1-4,6-7,9-13,15H,14H2,(H,26,29,30)
InChIKeyHPHUGTTXFHEACH-UHFFFAOYSA-N
MW431.86 g/mol
LogP4.78
Rot. Bonds5

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyrimidin-2-ylethynyl)pyrimidin-4-amine (PubChem CID 11561058) has the molecular formula C23H15ClFN5O and a molecular weight of 431.86 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyrimidin-2-ylethynyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyrimidin-2-ylethynyl)pyrimidin-4-amine
PubChem CID11561058
Molecular FormulaC23H15ClFN5O
Molecular Weight431.86 g/mol
Exact Mass431.09
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyrimidin-2-ylethynyl)pyrimidin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncncc3C#Cc3ncccn3)cc2Cl)c1
InChIInChI=1S/C23H15ClFN5O/c24-20-12-19(6-7-21(20)31-14-16-3-1-4-18(25)11-16)30-23-17(13-26-15-29-23)5-8-22-27-9-2-10-28-22/h1-4,6-7,9-13,15H,14H2,(H,26,29,30)
InChIKeyHPHUGTTXFHEACH-UHFFFAOYSA-N
XLogP4.78
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.86
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyrimidin-2-ylethynyl)pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyrimidin-2-ylethynyl)pyrimidin-4-amine (CID 11561058) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyrimidin-2-ylethynyl)pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyrimidin-2-ylethynyl)pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyrimidin-2-ylethynyl)pyrimidin-4-amine is Fc1cccc(COc2ccc(Nc3ncncc3C#Cc3ncccn3)cc2Cl)c1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyrimidin-2-ylethynyl)pyrimidin-4-amine?
The InChIKey is HPHUGTTXFHEACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClFN5O/c24-20-12-19(6-7-21(20)31-14-16-3-1-4-18(25)11-16)30-23-17(13-26-15-29-23)5-8-22-27-9-2-10-28-22/h1-4,6-7,9-13,15H,14H2,(H,26,29,30).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyrimidin-2-ylethynyl)pyrimidin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyrimidin-2-ylethynyl)pyrimidin-4-amine has a molecular weight of 431.86 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyrimidin-2-ylethynyl)pyrimidin-4-amine is sourced from PubChem (CID 11561058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).