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

C24H16ClFN4O — CID 11597180

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyridin-2-ylethynyl)pyrimidin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncncc3C#Cc3ccccn3)cc2Cl)c1
InChIInChI=1S/C24H16ClFN4O/c25-22-13-21(9-10-23(22)31-15-17-4-3-5-19(26)12-17)30-24-18(14-27-16-29-24)7-8-20-6-1-2-11-28-20/h1-6,9-14,16H,15H2,(H,27,29,30)
InChIKeyXCIKLSSUHGYTCI-UHFFFAOYSA-N
MW430.87 g/mol
LogP5.39
Rot. Bonds5

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyridin-2-ylethynyl)pyrimidin-4-amine (PubChem CID 11597180) 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-2-ylethynyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyridin-2-ylethynyl)pyrimidin-4-amine
PubChem CID11597180
Molecular FormulaC24H16ClFN4O
Molecular Weight430.87 g/mol
Exact Mass430.10
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyridin-2-ylethynyl)pyrimidin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncncc3C#Cc3ccccn3)cc2Cl)c1
InChIInChI=1S/C24H16ClFN4O/c25-22-13-21(9-10-23(22)31-15-17-4-3-5-19(26)12-17)30-24-18(14-27-16-29-24)7-8-20-6-1-2-11-28-20/h1-6,9-14,16H,15H2,(H,27,29,30)
InChIKeyXCIKLSSUHGYTCI-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'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyridin-2-ylethynyl)pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyridin-2-ylethynyl)pyrimidin-4-amine (CID 11597180) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyridin-2-ylethynyl)pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyridin-2-ylethynyl)pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyridin-2-ylethynyl)pyrimidin-4-amine is Fc1cccc(COc2ccc(Nc3ncncc3C#Cc3ccccn3)cc2Cl)c1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyridin-2-ylethynyl)pyrimidin-4-amine?
The InChIKey is XCIKLSSUHGYTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN4O/c25-22-13-21(9-10-23(22)31-15-17-4-3-5-19(26)12-17)30-24-18(14-27-16-29-24)7-8-20-6-1-2-11-28-20/h1-6,9-14,16H,15H2,(H,27,29,30).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyridin-2-ylethynyl)pyrimidin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyridin-2-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-2-ylethynyl)pyrimidin-4-amine is sourced from PubChem (CID 11597180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).