1-adamantyl-[4-[4-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]methanone

C25H29FN4O2 — CID 56575339

IUPAC1-adamantyl-[4-[4-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESO=C(N1CCN(c2nccc(Oc3ccc(F)cc3)n2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H29FN4O2/c26-20-1-3-21(4-2-20)32-22-5-6-27-24(28-22)30-9-7-29(8-10-30)23(31)25-14-17-11-18(15-25)13-19(12-17)16-25/h1-6,17-19H,7-16H2
InChIKeyNGYCPAWFKJANJH-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.27
Rot. Bonds4

About 1-adamantyl-[4-[4-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]methanone

1-adamantyl-[4-[4-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 56575339) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is 1-adamantyl-[4-[4-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[4-[4-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID56575339
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC Name1-adamantyl-[4-[4-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESO=C(N1CCN(c2nccc(Oc3ccc(F)cc3)n2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H29FN4O2/c26-20-1-3-21(4-2-20)32-22-5-6-27-24(28-22)30-9-7-29(8-10-30)23(31)25-14-17-11-18(15-25)13-19(12-17)16-25/h1-6,17-19H,7-16H2
InChIKeyNGYCPAWFKJANJH-UHFFFAOYSA-N
XLogP4.27
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-adamantyl-[4-[4-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[4-[4-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of 1-adamantyl-[4-[4-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 56575339) is 1-adamantyl-[4-[4-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for 1-adamantyl-[4-[4-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for 1-adamantyl-[4-[4-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]methanone is O=C(N1CCN(c2nccc(Oc3ccc(F)cc3)n2)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl-[4-[4-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is NGYCPAWFKJANJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2/c26-20-1-3-21(4-2-20)32-22-5-6-27-24(28-22)30-9-7-29(8-10-30)23(31)25-14-17-11-18(15-25)13-19(12-17)16-25/h1-6,17-19H,7-16H2.
What are the key properties of 1-adamantyl-[4-[4-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]methanone?
1-adamantyl-[4-[4-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 436.53 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[4-[4-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 56575339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).