5-[2-[6-(aminomethyl)-2-pyridinyl]ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-amine

C25H19ClFN5O — CID 11525434

IUPAC5-[2-[6-(aminomethyl)-2-pyridinyl]ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-amine
SMILESNCc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1
InChIInChI=1S/C25H19ClFN5O/c26-23-12-21(9-10-24(23)33-15-17-3-1-4-19(27)11-17)32-25-18(14-29-16-30-25)7-8-20-5-2-6-22(13-28)31-20/h1-6,9-12,14,16H,13,15,28H2,(H,29,30,32)
InChIKeyKLTQGAMYJOKNCI-UHFFFAOYSA-N
MW459.91 g/mol
LogP4.85
Rot. Bonds6

About 5-[2-[6-(aminomethyl)-2-pyridinyl]ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-amine

5-[2-[6-(aminomethyl)-2-pyridinyl]ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-amine (PubChem CID 11525434) has the molecular formula C25H19ClFN5O and a molecular weight of 459.91 g/mol. Its IUPAC name is 5-[2-[6-(aminomethyl)-2-pyridinyl]ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[2-[6-(aminomethyl)-2-pyridinyl]ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-amine
PubChem CID11525434
Molecular FormulaC25H19ClFN5O
Molecular Weight459.91 g/mol
Exact Mass459.13
IUPAC Name5-[2-[6-(aminomethyl)-2-pyridinyl]ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-amine
SMILESNCc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1
InChIInChI=1S/C25H19ClFN5O/c26-23-12-21(9-10-24(23)33-15-17-3-1-4-19(27)11-17)32-25-18(14-29-16-30-25)7-8-20-5-2-6-22(13-28)31-20/h1-6,9-12,14,16H,13,15,28H2,(H,29,30,32)
InChIKeyKLTQGAMYJOKNCI-UHFFFAOYSA-N
XLogP4.85
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 54.85
H-Bond Donors ≤ 52
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 5-[2-[6-(aminomethyl)-2-pyridinyl]ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-amine?
The IUPAC name of 5-[2-[6-(aminomethyl)-2-pyridinyl]ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-amine (CID 11525434) is 5-[2-[6-(aminomethyl)-2-pyridinyl]ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-amine.
What is the SMILES notation for 5-[2-[6-(aminomethyl)-2-pyridinyl]ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-amine?
The canonical SMILES for 5-[2-[6-(aminomethyl)-2-pyridinyl]ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-amine is NCc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1.
What is the InChIKey of 5-[2-[6-(aminomethyl)-2-pyridinyl]ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-amine?
The InChIKey is KLTQGAMYJOKNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN5O/c26-23-12-21(9-10-24(23)33-15-17-3-1-4-19(27)11-17)32-25-18(14-29-16-30-25)7-8-20-5-2-6-22(13-28)31-20/h1-6,9-12,14,16H,13,15,28H2,(H,29,30,32).
What are the key properties of 5-[2-[6-(aminomethyl)-2-pyridinyl]ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-amine?
5-[2-[6-(aminomethyl)-2-pyridinyl]ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-amine has a molecular weight of 459.91 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[6-(aminomethyl)-2-pyridinyl]ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-amine is sourced from PubChem (CID 11525434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).