4-[3-(2-aminoethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine

C22H22FN7 — CID 22675241

IUPAC4-[3-(2-aminoethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine
SMILESCC(Nc1nccc(-c2c(-c3ccc(F)cc3)nnn2CCN)n1)c1ccccc1
InChIInChI=1S/C22H22FN7/c1-15(16-5-3-2-4-6-16)26-22-25-13-11-19(27-22)21-20(28-29-30(21)14-12-24)17-7-9-18(23)10-8-17/h2-11,13,15H,12,14,24H2,1H3,(H,25,26,27)
InChIKeyJBLRIXXEVDINKD-UHFFFAOYSA-N
MW403.47 g/mol
LogP3.67
Rot. Bonds7

About 4-[3-(2-aminoethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine

4-[3-(2-aminoethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine (PubChem CID 22675241) has the molecular formula C22H22FN7 and a molecular weight of 403.47 g/mol. Its IUPAC name is 4-[3-(2-aminoethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-(2-aminoethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine
PubChem CID22675241
Molecular FormulaC22H22FN7
Molecular Weight403.47 g/mol
Exact Mass403.19
IUPAC Name4-[3-(2-aminoethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine
SMILESCC(Nc1nccc(-c2c(-c3ccc(F)cc3)nnn2CCN)n1)c1ccccc1
InChIInChI=1S/C22H22FN7/c1-15(16-5-3-2-4-6-16)26-22-25-13-11-19(27-22)21-20(28-29-30(21)14-12-24)17-7-9-18(23)10-8-17/h2-11,13,15H,12,14,24H2,1H3,(H,25,26,27)
InChIKeyJBLRIXXEVDINKD-UHFFFAOYSA-N
XLogP3.67
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-aminoethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
The IUPAC name of 4-[3-(2-aminoethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine (CID 22675241) is 4-[3-(2-aminoethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[3-(2-aminoethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-(2-aminoethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine is CC(Nc1nccc(-c2c(-c3ccc(F)cc3)nnn2CCN)n1)c1ccccc1.
What is the InChIKey of 4-[3-(2-aminoethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
The InChIKey is JBLRIXXEVDINKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7/c1-15(16-5-3-2-4-6-16)26-22-25-13-11-19(27-22)21-20(28-29-30(21)14-12-24)17-7-9-18(23)10-8-17/h2-11,13,15H,12,14,24H2,1H3,(H,25,26,27).
What are the key properties of 4-[3-(2-aminoethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
4-[3-(2-aminoethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine has a molecular weight of 403.47 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-aminoethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine is sourced from PubChem (CID 22675241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).