4-(1-benzylpyrazol-4-yl)-5-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)pyrimidin-2-amine

C26H21FN6 — CID 92575023

IUPAC4-(1-benzylpyrazol-4-yl)-5-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
SMILESFc1ccc(-c2cnc(NCc3ccccn3)nc2-c2cnn(Cc3ccccc3)c2)cc1
InChIInChI=1S/C26H21FN6/c27-22-11-9-20(10-12-22)24-16-30-26(29-15-23-8-4-5-13-28-23)32-25(24)21-14-31-33(18-21)17-19-6-2-1-3-7-19/h1-14,16,18H,15,17H2,(H,29,30,32)
InChIKeyRADBFSCLSVLEHL-UHFFFAOYSA-N
MW436.49 g/mol
LogP5.20
Rot. Bonds7

About 4-(1-benzylpyrazol-4-yl)-5-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)pyrimidin-2-amine

4-(1-benzylpyrazol-4-yl)-5-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)pyrimidin-2-amine (PubChem CID 92575023) has the molecular formula C26H21FN6 and a molecular weight of 436.49 g/mol. Its IUPAC name is 4-(1-benzylpyrazol-4-yl)-5-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1-benzylpyrazol-4-yl)-5-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
PubChem CID92575023
Molecular FormulaC26H21FN6
Molecular Weight436.49 g/mol
Exact Mass436.18
IUPAC Name4-(1-benzylpyrazol-4-yl)-5-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
SMILESFc1ccc(-c2cnc(NCc3ccccn3)nc2-c2cnn(Cc3ccccc3)c2)cc1
InChIInChI=1S/C26H21FN6/c27-22-11-9-20(10-12-22)24-16-30-26(29-15-23-8-4-5-13-28-23)32-25(24)21-14-31-33(18-21)17-19-6-2-1-3-7-19/h1-14,16,18H,15,17H2,(H,29,30,32)
InChIKeyRADBFSCLSVLEHL-UHFFFAOYSA-N
XLogP5.20
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.49
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzylpyrazol-4-yl)-5-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)pyrimidin-2-amine?
The IUPAC name of 4-(1-benzylpyrazol-4-yl)-5-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)pyrimidin-2-amine (CID 92575023) is 4-(1-benzylpyrazol-4-yl)-5-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(1-benzylpyrazol-4-yl)-5-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(1-benzylpyrazol-4-yl)-5-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)pyrimidin-2-amine is Fc1ccc(-c2cnc(NCc3ccccn3)nc2-c2cnn(Cc3ccccc3)c2)cc1.
What is the InChIKey of 4-(1-benzylpyrazol-4-yl)-5-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)pyrimidin-2-amine?
The InChIKey is RADBFSCLSVLEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6/c27-22-11-9-20(10-12-22)24-16-30-26(29-15-23-8-4-5-13-28-23)32-25(24)21-14-31-33(18-21)17-19-6-2-1-3-7-19/h1-14,16,18H,15,17H2,(H,29,30,32).
What are the key properties of 4-(1-benzylpyrazol-4-yl)-5-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)pyrimidin-2-amine?
4-(1-benzylpyrazol-4-yl)-5-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)pyrimidin-2-amine has a molecular weight of 436.49 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzylpyrazol-4-yl)-5-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)pyrimidin-2-amine is sourced from PubChem (CID 92575023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).