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

C25H18ClFN4O — CID 11612021

IUPAC5-[2-(3-aminophenyl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-amine
SMILESNc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1
InChIInChI=1S/C25H18ClFN4O/c26-23-13-22(9-10-24(23)32-15-18-4-1-5-20(27)11-18)31-25-19(14-29-16-30-25)8-7-17-3-2-6-21(28)12-17/h1-6,9-14,16H,15,28H2,(H,29,30,31)
InChIKeyXQWATEKYOOFROO-UHFFFAOYSA-N
MW444.90 g/mol
LogP5.57
Rot. Bonds5

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

5-[2-(3-aminophenyl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-amine (PubChem CID 11612021) has the molecular formula C25H18ClFN4O and a molecular weight of 444.90 g/mol. Its IUPAC name is 5-[2-(3-aminophenyl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[2-(3-aminophenyl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-amine
PubChem CID11612021
Molecular FormulaC25H18ClFN4O
Molecular Weight444.90 g/mol
Exact Mass444.12
IUPAC Name5-[2-(3-aminophenyl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-amine
SMILESNc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1
InChIInChI=1S/C25H18ClFN4O/c26-23-13-22(9-10-24(23)32-15-18-4-1-5-20(27)11-18)31-25-19(14-29-16-30-25)8-7-17-3-2-6-21(28)12-17/h1-6,9-14,16H,15,28H2,(H,29,30,31)
InChIKeyXQWATEKYOOFROO-UHFFFAOYSA-N
XLogP5.57
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.90
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-aminophenyl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-amine?
The IUPAC name of 5-[2-(3-aminophenyl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-amine (CID 11612021) is 5-[2-(3-aminophenyl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-amine.
What is the SMILES notation for 5-[2-(3-aminophenyl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-amine?
The canonical SMILES for 5-[2-(3-aminophenyl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-amine is Nc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1.
What is the InChIKey of 5-[2-(3-aminophenyl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-amine?
The InChIKey is XQWATEKYOOFROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN4O/c26-23-13-22(9-10-24(23)32-15-18-4-1-5-20(27)11-18)31-25-19(14-29-16-30-25)8-7-17-3-2-6-21(28)12-17/h1-6,9-14,16H,15,28H2,(H,29,30,31).
What are the key properties of 5-[2-(3-aminophenyl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-amine?
5-[2-(3-aminophenyl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-amine has a molecular weight of 444.90 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-aminophenyl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-amine is sourced from PubChem (CID 11612021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).